1-(3-methylbenzoyl)piperidine-2-carboxylic acid

• ChemBase ID: 245663
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2cc(ccc2)C)C(C(=O)O)CCCC1
• Canonical SMILES: OC(=O)C1CCCCN1C(=O)c1cccc(c1)C
• InChI: InChI=1S/C14H17NO3/c1-10-5-4-6-11(9-10)13(16)15-8-3-2-7-12(15)14(17)18/h4-6,9,12H,2-3,7-8H2,1H3,(H,17,18)
• InChIKey: DIDOKOLOHVIZJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzoyl)piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbenzoyl)piperidine-2-carboxylic acid
• Synonyms: 1-(3-methylbenzoyl)piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD09044641
• PubChem SID: 164301573
• PubChem CID: 16772323

CALCULATED PROPERTIES

• Acid pKa: 3.8774652
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6974952
• LogD (pH = 7.4): -0.90014654
• Log P: 2.3249655
• Molar Refractivity: 67.9429 cm^3
• Polarizability: 25.773964 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%