1-benzoyl-4-benzylpiperidine-4-carboxylic acid

• ChemBase ID: 60570
• Molecular Formular: C20H21NO3
• Molecular Mass: 323.38564
• Monoisotopic Mass: 323.15214354
• SMILES: C1CN(CCC1(Cc1ccccc1)C(=O)O)C(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)N1CCC(CC1)(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C20H21NO3/c22-18(17-9-5-2-6-10-17)21-13-11-20(12-14-21,19(23)24)15-16-7-3-1-4-8-16/h1-10H,11-15H2,(H,23,24)
• InChIKey: WQBTUXWUZRRHLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzoyl-4-benzylpiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-benzoyl-4-benzylpiperidine-4-carboxylic acid
• Synonyms: 1-Benzoyl-4-benzylpiperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD00797296
• PubChem SID: 162026311
• PubChem CID: 22240664

CALCULATED PROPERTIES

• Acid pKa: 4.2757087
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2314024
• LogD (pH = 7.4): 0.49817702
• Log P: 3.478736
• Molar Refractivity: 92.5087 cm^3
• Polarizability: 35.42469 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false