1-(phenylcarbamoyl)piperidine-4-carboxylic acid

• ChemBase ID: 233770
• Molecular Formular: C13H16N2O3
• Molecular Mass: 248.27774
• Monoisotopic Mass: 248.11609238
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)Nc1ccccc1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Nc1ccccc1
• InChI: InChI=1S/C13H16N2O3/c16-12(17)10-6-8-15(9-7-10)13(18)14-11-4-2-1-3-5-11/h1-5,10H,6-9H2,(H,14,18)(H,16,17)
• InChIKey: FQYHUUNCGUFBAM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(phenylcarbamoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(phenylcarbamoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(anilinocarbonyl)piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD03015374
• PubChem SID: 164289680
• PubChem CID: 2113075

CALCULATED PROPERTIES

• Acid pKa: 4.1411543
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02334568
• LogD (pH = 7.4): -1.6747464
• Log P: 1.3978734
• Molar Refractivity: 67.773 cm^3
• Polarizability: 25.365395 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 178 - 183°C
• Hydrophobicity(logP): 0.333

Product Information

• Purity: 95%