1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

• ChemBase ID: 260102
• Molecular Formular: C14H18N2O3
• Molecular Mass: 262.30432
• Monoisotopic Mass: 262.13174245
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)Nc1cc(ccc1)C
• Canonical SMILES: OC(=O)C1CCN(CC1)C(=O)Nc1cccc(c1)C
• InChI: InChI=1S/C14H18N2O3/c1-10-3-2-4-12(9-10)15-14(19)16-7-5-11(6-8-16)13(17)18/h2-4,9,11H,5-8H2,1H3,(H,15,19)(H,17,18)
• InChIKey: BLFBFDFPQYJSBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methylphenyl)carbamoyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD09044478
• PubChem SID: 164316012
• PubChem CID: 16772166

CALCULATED PROPERTIES

• Acid pKa: 4.164245
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.55871373
• LogD (pH = 7.4): -1.1461688
• Log P: 1.9112948
• Molar Refractivity: 72.8142 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: 189 - 191°C
• Hydrophobicity(logP): 0.832

Product Information

• Purity: 95%