1-[(3-methylphenyl)carbamoyl]piperidine-3-carboxylic acid

• ChemBase ID: 260093
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(N1CC(C(=O)O)CCC1)Nc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H18N2O3/c1-10-4-2-6-12(8-10)15-14(19)16-7-3-5-11(9-16)13(17)18/h2,4,6,8,11H,3,5,7,9H2,1H3,(H,15,19)(H,17,18)
• InChIKey: MKHLPFHXPDCNNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09045228
• PubChem SID: 164316003
• PubChem CID: 16772900

CALCULATED PROPERTIES

• Acid pKa: 4.1550193
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.70585805
• LogD (pH = 7.4): -0.9963498
• Log P: 2.0672023
• Molar Refractivity: 72.6602 cm^3
• Polarizability: 27.124165 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.715

Product Information

• Purity: 95%