ChemFOnt: Showing chemical card for 1-Benzylpiperidine-4-carboxylic acid (CFc000223375)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-14 01:44:58 UTC

Chemfont ID

CFc000223375

Molecule Identification

Common Name

1-Benzylpiperidine-4-carboxylic acid

Definition

1-Benzylpiperidine-4-carboxylic acid belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom. Based on a literature review very few articles have been published on 1-Benzylpiperidine-4-carboxylic acid.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
1-Benzylpiperidine-4-carboxylate	Generator

Chemical Formula

C₁₃H₁₇NO₂

Average Molecular Weight

219.284

Monoisotopic Molecular Weight

219.125928791

IUPAC Name

1-benzylpiperidine-4-carboxylic acid

Traditional Name

1-benzylpiperidine-4-carboxylic acid

CAS Registry Number

Not Available

SMILES

OC(=O)C1CCN(CC2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C13H17NO2/c15-13(16)12-6-8-14(9-7-12)10-11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,15,16)

InChI Key

ZMVSVQMWFTZSJQ-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Piperidines

Sub Class

Benzylpiperidines

Direct Parent

N-benzylpiperidines

Alternative Parents

Substituents

N-benzylpiperidine
Piperidinecarboxylic acid
Benzylamine
Phenylmethylamine
Aralkylamine
Monocyclic benzene moiety
Benzenoid
Amino acid or derivatives
Amino acid
Tertiary aliphatic amine
Tertiary amine
Carboxylic acid derivative
Carboxylic acid
Monocarboxylic acid or derivatives
Azacycle
Organic nitrogen compound
Amine
Carbonyl group
Organic oxide
Hydrocarbon derivative
Organonitrogen compound
Organooxygen compound
Organic oxygen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	5.21 g/L	ALOGPS
logP	0.31	ALOGPS
logP	-0.74	ChemAxon
logS	-1.6	ALOGPS
pKa (Strongest Acidic)	4.11	ChemAxon
pKa (Strongest Basic)	9.29	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	40.54 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	62.98 m³·mol⁻¹	ChemAxon
Polarizability	24.18 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0243839

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

3902289

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

4714983

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-Benzylpiperidine-4-carboxylic acid (CFc000223375)

MOL for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

3D MOL for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

3D SDF for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

3D-SDF for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

PDB for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

3D PDB for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

SMILES for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

INCHI for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

Structure for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)

3D Structure for CFc000223375 (1-Benzylpiperidine-4-carboxylic acid)