1-benzoyl-2-methylpiperidine-2-carboxylic acid

• ChemBase ID: 249097
• Molecular Formular: C14H17NO3
• Molecular Mass: 247.28968
• Monoisotopic Mass: 247.12084341
• SMILES: N1(C(=O)c2ccccc2)C(C(=O)O)(C)CCCC1
• Canonical SMILES: OC(=O)C1(C)CCCCN1C(=O)c1ccccc1
• InChI: InChI=1S/C14H17NO3/c1-14(13(17)18)9-5-6-10-15(14)12(16)11-7-3-2-4-8-11/h2-4,7-8H,5-6,9-10H2,1H3,(H,17,18)
• InChIKey: OFNWTLAASXRJGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-2-methylpiperidine-2-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-2-methylpiperidine-2-carboxylic acid
• Synonyms: 1-benzoyl-2-methylpiperidine-2-carboxylic acid

Database IDs

• PubChem SID: 164305007
• PubChem CID: 20095412

CALCULATED PROPERTIES

• Acid pKa: 3.8021562
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.544152
• LogD (pH = 7.4): -1.0171021
• Log P: 2.24431
• Molar Refractivity: 67.615 cm^3
• Polarizability: 25.84908 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.241

Product Information

• Purity: 95%