1-(4-methylbenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 245770
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2ccc(cc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C14H17NO3/c1-10-5-7-11(8-6-10)13(16)15-9-3-2-4-12(15)14(17)18/h5-8,12H,2-4,9H2,1H3,(H,17,18)
• InChIKey: BZXDLYJKTZHAKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-methylbenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(4-methylbenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(4-methylbenzoyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD08443081
• PubChem SID: 164301680
• PubChem CID: 16769842

CALCULATED PROPERTIES

• Acid pKa: 3.876841
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.69691217
• LogD (pH = 7.4): -0.9004511
• Log P: 2.3249655
• Molar Refractivity: 67.9429 cm^3
• Polarizability: 25.773909 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.221

Product Information

• Purity: 95%