1-benzyl-6-oxo-2-[4-(propan-2-yl)phenyl]piperidine-3-carboxylic acid

• ChemBase ID: 43650
• Molecular Formular: C22H25NO3
• Molecular Mass: 351.4388
• Monoisotopic Mass: 351.18344367
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(cc1)C(C)C)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(C)C)Cc1ccccc1
• InChI: InChI=1S/C22H25NO3/c1-15(2)17-8-10-18(11-9-17)21-19(22(25)26)12-13-20(24)23(21)14-16-6-4-3-5-7-16/h3-11,15,19,21H,12-14H2,1-2H3,(H,25,26)
• InChIKey: PIYIFZMOYJCEOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-6-oxo-2-[4-(propan-2-yl)phenyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2-(4-isopropylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Benzyl-2-(4-isopropylphenyl)-6-oxo-3-piperidinecarboxylic acid

Database IDs

• MDL Number: MFCD09027094
• PubChem SID: 162048413
• PubChem CID: 18526258

CALCULATED PROPERTIES

• Acid pKa: 4.572243
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.2458572
• LogD (pH = 7.4): 1.4713324
• Log P: 4.2210097
• Molar Refractivity: 100.9277 cm^3
• Polarizability: 39.242912 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 164 - 165 °C; 164-165°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%