1-{[(4-methylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid

• ChemBase ID: 117372
• Molecular Formular: C15H20N2O3
• Molecular Mass: 276.3309
• Monoisotopic Mass: 276.14739251
• SMILES: C(=O)(Nc1ccc(cc1)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(Nc1ccc(cc1)C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C15H20N2O3/c1-11-2-4-13(5-3-11)16-14(18)10-17-8-6-12(7-9-17)15(19)20/h2-5,12H,6-10H2,1H3,(H,16,18)(H,19,20)
• InChIKey: GEWUGTHXPXUDBE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[(4-methylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-{[(4-methylphenyl)carbamoyl]methyl}piperidine-4-carboxylic acid
• Synonyms: 1-{2-[(4-methylphenyl)amino]-2-oxoethyl}piperidine-4-carboxylic acid hydrochloride

Database IDs

• MDL Number: MFCD16661014
• PubChem SID: 162102427
• PubChem CID: 28335275

CALCULATED PROPERTIES

• Acid pKa: 3.6421762
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.9967414
• LogD (pH = 7.4): -1.2102344
• Log P: -1.0019342
• Molar Refractivity: 77.7731 cm^3
• Polarizability: 29.340921 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.228

Product Information

• Purity: 95+%
• Salt Data: HCl