1-benzyl-2-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxylic acid

• ChemBase ID: 44468
• Molecular Formular: C23H27NO3
• Molecular Mass: 365.46538
• Monoisotopic Mass: 365.19909373
• SMILES: N1(C(C(C(=O)O)CCC1=O)c1ccc(C(C)(C)C)cc1)Cc1ccccc1
• Canonical SMILES: OC(=O)C1CCC(=O)N(C1c1ccc(cc1)C(C)(C)C)Cc1ccccc1
• InChI: InChI=1S/C23H27NO3/c1-23(2,3)18-11-9-17(10-12-18)21-19(22(26)27)13-14-20(25)24(21)15-16-7-5-4-6-8-16/h4-12,19,21H,13-15H2,1-3H3,(H,26,27)
• InChIKey: CRPGJWHGKJNBKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-2-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-2-(4-tert-butylphenyl)-6-oxopiperidine-3-carboxylic acid
• Synonyms: 1-Benzyl-2-[4-(tert-butyl)phenyl]-6-oxo-3-piperidinecarboxylic acid; 1-Benzyl-2-[4-(tert-butyl)phenyl]-6-oxopiperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD09027174
• PubChem SID: 162049231
• PubChem CID: 24213884

CALCULATED PROPERTIES

• Acid pKa: 4.6011205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.5715694
• LogD (pH = 7.4): 1.7955558
• Log P: 4.521057
• Molar Refractivity: 105.4028 cm^3
• Polarizability: 41.08484 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146 °C; 144-146°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%