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

• ChemBase编号: 390776
• 分子式: C27H36N4O3
• 平均质量: 464.59974
• 单一同位素质量: 464.27874103
• SMILES: c1(c(=O)c(cn(c1)C1CCCCC1)C(=O)NCCCC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCCCNC(=O)c1cn(cc(c1=O)C(=O)N1CCN(CC1)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C27H36N4O3/c1-2-3-14-28-26(33)23-19-31(22-12-8-5-9-13-22)20-24(25(23)32)27(34)30-17-15-29(16-18-30)21-10-6-4-7-11-21/h4,6-7,10-11,19-20,22H,2-3,5,8-9,12-18H2,1H3,(H,28,33)
• InChIKey: MQIHGAXWJLSYPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.404545
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.7462063
• LogD (pH = 7.4): 3.749792
• Log P: 3.749838
• 摩尔折射率: 134.8306 cm^3
• 极化性: 51.10018 Å^3
• 极化表面积: 72.96 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: 3
• 质子供体: 1
• Log P: 1.98
• LOG S: -7.28
• 极化表面积: 74.65 Å^2
• 可自由旋转的化学键: 5