1-(phenylcarbamoyl)piperidine-3-carboxylic acid

• ChemBase ID: 122502
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1ccccc1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)10-5-4-8-15(9-10)13(18)14-11-6-2-1-3-7-11/h1-3,6-7,10H,4-5,8-9H2,(H,14,18)(H,16,17)
• InChIKey: UKCJZGIJDOLOQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylcarbamoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(phenylcarbamoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(phenylcarbamoyl)piperidine-3-carboxylic acid; 1-(anilinocarbonyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08261042
• PubChem SID: 162216855
• PubChem CID: 16226941

CALCULATED PROPERTIES

• Acid pKa: 4.2441244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.27676296
• LogD (pH = 7.4): -1.4491732
• Log P: 1.5537809
• Molar Refractivity: 67.619 cm^3
• Polarizability: 25.365393 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 163 - 165°C
• Hydrophobicity(logP): 1.216

Product Information

• Purity: 95%