1-(4-methylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 256380
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2ccc(cc2)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H17NO3/c1-10-4-6-11(7-5-10)13(16)15-8-2-3-12(9-15)14(17)18/h4-7,12H,2-3,8-9H2,1H3,(H,17,18)
• InChIKey: BRVBACYZMACJFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-(4-methylbenzoyl)piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD08442835
• PubChem SID: 164312290
• PubChem CID: 16769629

CALCULATED PROPERTIES

• Molar Refractivity: 68.1989 cm^3
• Polarizability: 25.774017 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 4.0950665
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5951899
• LogD (pH = 7.4): -1.0883787
• Log P: 2.0136778

PROPERTIES

Physical Property

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 1.677

Product Information

• Purity: 95%