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

• ChemBase ID: 387778
• Molecular Formular: C27H34N4O4
• Molecular Mass: 478.58326
• Monoisotopic Mass: 478.25800559
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(C(=O)C1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H34N4O4/c1-2-3-14-28-26(34)22-17-30(20-10-6-4-7-11-20)18-23(25(22)33)27(35)29-15-16-31(24(32)19-29)21-12-8-5-9-13-21/h5,8-9,12-13,17-18,20H,2-4,6-7,10-11,14-16,19H2,1H3,(H,28,34)
• InChIKey: XNHKNTPYDLCSIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.24555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.6164243
• LogD (pH = 7.4): 2.6164246
• Log P: 2.6164246
• Molar Refractivity: 133.7908 cm^3
• Polarizability: 51.168713 Å^3
• Polar Surface Area: 90.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.12
• LOG S: -6.53
• Polar Surface Area: 91.72 Å^2
• Rotatable Bonds: 5