NAV

N-Formylpiperidine

Identification

Generic Name
N-Formylpiperidine
DrugBank Accession Number
DB04113
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 113.1576
Monoisotopic: 113.084063979
Chemical Formula
C6H11NO
Synonyms
  • 1-Formylpiperidine
  • 1-Piperidinecarboxaldehyde
  • Formylpiperidine
  • Piperidinoformamide
External IDs
  • NSC-1066
  • NSC-404158
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase 1CNot AvailableHumans
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
Not Available

Interactions

Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Not Available
Direct Parent
Piperidines
Alternative Parents
Tertiary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic heteromonocyclic compound / Azacycle / Carbonyl group / Carboxamide group / Carboxylic acid derivative / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
N-acylpiperidine (CHEBI:42546)
Affected organisms
Not Available

Chemical Identifiers

UNII
ZIQ29H6CZG
CAS number
2591-86-8
InChI Key
FEWLNYSYJNLUOO-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO/c8-6-7-4-2-1-3-5-7/h6H,1-5H2
IUPAC Name
piperidine-1-carbaldehyde
SMILES
[H]C(=O)N1CCCCC1

References

General References
Not Available
Human Metabolome Database
HMDB0031702
PubChem Compound
17429
PubChem Substance
46508673
ChemSpider
16486
ChEMBL
CHEMBL1232817
ZINC
ZINC000000388699
PDBe Ligand
FPI
Wikipedia
N-Formylpiperidine
PDB Entries
1lde

Clinical Trials

Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility282.0 mg/mLALOGPS
logP0.21ALOGPS
logP0.22Chemaxon
logS0.4ALOGPS
pKa (Strongest Basic)-1.1Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area20.31 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity31.91 m3·mol-1Chemaxon
Polarizability12.5 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9579
Blood Brain Barrier+0.9894
Caco-2 permeable+0.7338
P-glycoprotein substrateNon-substrate0.5968
P-glycoprotein inhibitor INon-inhibitor0.9481
P-glycoprotein inhibitor IINon-inhibitor0.9798
Renal organic cation transporterInhibitor0.5996
CYP450 2C9 substrateNon-substrate0.8827
CYP450 2D6 substrateNon-substrate0.5305
CYP450 3A4 substrateNon-substrate0.6462
CYP450 1A2 substrateNon-inhibitor0.5922
CYP450 2C9 inhibitorNon-inhibitor0.8089
CYP450 2D6 inhibitorNon-inhibitor0.8795
CYP450 2C19 inhibitorNon-inhibitor0.6153
CYP450 3A4 inhibitorNon-inhibitor0.9439
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7755
Ames testNon AMES toxic0.8473
CarcinogenicityNon-carcinogens0.9239
BiodegradationNot ready biodegradable0.5499
Rat acute toxicity2.1374 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6221
hERG inhibition (predictor II)Non-inhibitor0.8629
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-01tl-9100000000-e183ada71e51a66ec2cb
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-7900000000-8d287a65f8aa86fb0ec7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-5900000000-b0d17ebda1b0b6147696
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00kp-9000000000-b9d471b4305ca498fc27
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-7900000000-26012d55f89739ed9dc8
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-9000000000-b8b4beeae426e46b1c5f
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-0a0db9a8f84c83b93c04
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-119.0180441
predicted
DarkChem Lite v0.1.0
[M-H]-118.8823441
predicted
DarkChem Lite v0.1.0
[M-H]-118.7607441
predicted
DarkChem Lite v0.1.0
[M-H]-118.8641441
predicted
DarkChem Lite v0.1.0
[M-H]-129.17456
predicted
DeepCCS 1.0 (2019)
[M+H]+119.8259441
predicted
DarkChem Lite v0.1.0
[M+H]+119.8101441
predicted
DarkChem Lite v0.1.0
[M+H]+119.3361441
predicted
DarkChem Lite v0.1.0
[M+H]+119.3979441
predicted
DarkChem Lite v0.1.0
[M+H]+131.38733
predicted
DeepCCS 1.0 (2019)
[M+Na]+119.1648441
predicted
DarkChem Lite v0.1.0
[M+Na]+119.1429441
predicted
DarkChem Lite v0.1.0
[M+Na]+119.1519441
predicted
DarkChem Lite v0.1.0
[M+Na]+139.74818
predicted
DeepCCS 1.0 (2019)

Targets

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insights and accelerate drug research.
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Details1. Alcohol dehydrogenase 1C
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Not Available
Gene Name
ADH1C
Uniprot ID
P00326
Uniprot Name
Alcohol dehydrogenase 1C
Molecular Weight
39867.27 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [Article]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [Article]
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52