N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide

• ChemBase ID: 488621
• Molecular Formular: C23H28N2O2
• Molecular Mass: 364.48062
• Monoisotopic Mass: 364.21507815
• SMILES: C(=O)(N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)NC(C)(C)C
• Canonical SMILES: O=C(N1CCCC(C1)C(=O)c1ccc(cc1)c1ccccc1)NC(C)(C)C
• InChI: InChI=1S/C23H28N2O2/c1-23(2,3)24-22(27)25-15-7-10-20(16-25)21(26)19-13-11-18(12-14-19)17-8-5-4-6-9-17/h4-6,8-9,11-14,20H,7,10,15-16H2,1-3H3,(H,24,27)
• InChIKey: YNCMMWXKTARUOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-tert-butyl-3-(4-phenylbenzoyl)piperidine-1-carboxamide
• Synonyms: 3-(4-biphenylylcarbonyl)-N-(tert-butyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.239062
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9916363
• LogD (pH = 7.4): 3.9916365
• Log P: 3.9916365
• Molar Refractivity: 108.8195 cm^3
• Polarizability: 43.238384 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.82
• LOG S: -6.5
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 4