1-[(phenylcarbamoyl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 275709
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C1(C(=O)O)CN(CC(=O)Nc2ccccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1)CN1CCCC(C1)C(=O)O
• InChI: InChI=1S/C14H18N2O3/c17-13(15-12-6-2-1-3-7-12)10-16-8-4-5-11(9-16)14(18)19/h1-3,6-7,11H,4-5,8-10H2,(H,15,17)(H,18,19)
• InChIKey: JLOHZODPXPPCQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(phenylcarbamoyl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(phenylcarbamoyl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(phenylcarbamoyl)methyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD11606337
• PubChem SID: 164331619
• PubChem CID: 43440711

CALCULATED PROPERTIES

• Acid pKa: 3.3018975
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3582019
• LogD (pH = 7.4): -1.5320151
• Log P: -1.3610973
• Molar Refractivity: 72.5779 cm^3
• Polarizability: 27.5802 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): -0.605

Product Information

• Purity: 95%