N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase ID: 645421
• Molecular Formular: C27H36N4O3
• Molecular Mass: 464.59974
• Monoisotopic Mass: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C27H36N4O3/c1-27(2,3)28-25(33)22-18-31(21-12-8-5-9-13-21)19-23(24(22)32)26(34)30-16-14-29(15-17-30)20-10-6-4-7-11-20/h4,6-7,10-11,18-19,21H,5,8-9,12-17H2,1-3H3,(H,28,33)
• InChIKey: OKNFHUCXCYTQJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC Traditional name: N-tert-butyl-1-cyclohexyl-4-oxo-5-(4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• Synonyms: N-(tert-butyl)-1-cyclohexyl-4-oxo-5-[(4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.207292
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 3.4762669
• LogD (pH = 7.4): 3.4798527
• Log P: 3.4798987
• Molar Refractivity: 134.7626 cm^3
• Polarizability: 51.10018 Å^3
• Polar Surface Area: 72.96 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.63
• LOG S: -7.05
• Polar Surface Area: 74.65 Å^2
• Rotatable Bonds: 5