1-(3,5-dimethylbenzoyl)piperidine-3-carboxylic acid

• ChemBase ID: 259943
• Molecular Formular: C15H19NO3
• Molecular Mass: 261.31626
• Monoisotopic Mass: 261.13649347
• SMILES: N1(C(=O)c2cc(cc(c2)C)C)CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C15H19NO3/c1-10-6-11(2)8-13(7-10)14(17)16-5-3-4-12(9-16)15(18)19/h6-8,12H,3-5,9H2,1-2H3,(H,18,19)
• InChIKey: FJLNQZUVLMNZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethylbenzoyl)piperidine-3-carboxylic acid
• Synonyms: 1-[(3,5-dimethylphenyl)carbonyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09049566
• PubChem SID: 164315853
• PubChem CID: 16777116

CALCULATED PROPERTIES

• Acid pKa: 4.3836493
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3803482
• LogD (pH = 7.4): -0.37350088
• Log P: 2.5270991
• Molar Refractivity: 73.2401 cm^3
• Polarizability: 27.534458 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 188 - 190°C
• Hydrophobicity(logP): 2.176

Product Information

• Purity: 95%