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

• ChemBase ID: 620065
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NC(C)(C)C)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C1CN(CCN1c1ccccc1)C(=O)c1cn(cc(c1=O)C(=O)NC(C)(C)C)C1CCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-27(2,3)28-25(34)21-16-30(19-10-6-4-7-11-19)17-22(24(21)33)26(35)29-14-15-31(23(32)18-29)20-12-8-5-9-13-20/h5,8-9,12-13,16-17,19H,4,6-7,10-11,14-15,18H2,1-3H3,(H,28,34)
• InChIKey: OCQKNLUOGDJTSW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.22106
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.346485
• LogD (pH = 7.4): 2.3464851
• Log P: 2.3464851
• Molar Refractivity: 133.7228 cm^3
• Polarizability: 51.168713 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.77
• LOG S: -6.31
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 5