1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride

• ChemBase ID: 15692
• Molecular Formular: C14H20ClNO2
• Molecular Mass: 269.7671
• Monoisotopic Mass: 269.11825657
• SMILES: Cl.c1(ccc(cc1)CN1CC(CCC1)C(=O)O)C
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1ccc(cc1)C.Cl
• InChI: InChI=1S/C14H19NO2.ClH/c1-11-4-6-12(7-5-11)9-15-8-2-3-13(10-15)14(16)17;/h4-7,13H,2-3,8-10H2,1H3,(H,16,17);1H
• InChIKey: BLCKVSQCPOYEIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• IUPAC Traditional name: 1-[(4-methylphenyl)methyl]piperidine-3-carboxylic acid hydrochloride
• Synonyms: 1-(4-Methylbenzyl)piperidine-3-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD06800984
• PubChem SID: 160978999
• PubChem CID: 45075009

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.6396782
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.077421516
• LogD (pH = 7.4): -0.07533189
• Log P: -0.073731594
• Molar Refractivity: 67.8698 cm^3
• Polarizability: 26.287027 Å^3
• Polar Surface Area: 40.54 Å^2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false