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

• ChemBase编号: 387778
• 分子式: C27H34N4O4
• 平均质量: 478.58326
• 单一同位素质量: 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

名称和登记号

名称

• IUPAC标准名: N-butyl-1-cyclohexyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-cyclohexyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-butyl-1-cyclohexyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.24555
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.6164243
• LogD (pH = 7.4): 2.6164246
• Log P: 2.6164246
• 摩尔折射率: 133.7908 cm^3
• 极化性: 51.168713 Å^3
• 极化表面积: 90.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.12
• LOG S: -6.53
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 5