1-(4-tert-butylbenzoyl)piperidine-4-carboxylic acid

• ChemBase ID: 311960
• Molecular Formular: C17H23NO3
• Molecular Mass: 289.36942
• Monoisotopic Mass: 289.1677936
• SMILES: C(=O)(N1CCC(C(=O)O)CC1)c1ccc(C(C)(C)C)cc1
• Canonical SMILES: O=C(c1ccc(cc1)C(C)(C)C)N1CCC(CC1)C(=O)O
• InChI: InChI=1S/C17H23NO3/c1-17(2,3)14-6-4-12(5-7-14)15(19)18-10-8-13(9-11-18)16(20)21/h4-7,13H,8-11H2,1-3H3,(H,20,21)
• InChIKey: BJBSXVBIXHZPGO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-tert-butylbenzoyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(4-tert-butylbenzoyl)piperidine-4-carboxylic acid
• Synonyms: 1-(4-tert-butylbenzoyl)piperidine-4-carboxylic acid

Database IDs

• CAS Number: 593261-87-1
• MDL Number: MFCD03056632

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5110143
• LogD (pH = 7.4): -0.18585035
• Log P: 2.8894053
• Molar Refractivity: 81.9776 cm^3
• Polarizability: 31.282454 Å^3
• Polar Surface Area: 57.61 Å^2