N-butyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 601825
• 分子式: C24H30N4O4
• 平均质量: 438.5194
• 单一同位素质量: 438.22670546
• SMILES: c1(c(=O)c(cn(c1)C(C)C)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)C(C)C
• InChI: InChI=1S/C24H30N4O4/c1-4-5-11-25-23(31)19-14-27(17(2)3)15-20(22(19)30)24(32)26-12-13-28(21(29)16-26)18-9-7-6-8-10-18/h6-10,14-15,17H,4-5,11-13,16H2,1-3H3,(H,25,31)
• InChIKey: JCJMXXMLNDZERN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-butyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: N-butyl-1-isopropyl-4-oxo-5-(3-oxo-4-phenylpiperazine-1-carbonyl)pyridine-3-carboxamide
• 别名: N-butyl-1-isopropyl-4-oxo-5-[(3-oxo-4-phenyl-1-piperazinyl)carbonyl]-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.240868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.5905367
• LogD (pH = 7.4): 1.590537
• Log P: 1.5905371
• 摩尔折射率: 121.944 cm^3
• 极化性: 46.37853 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: 1.93
• LOG S: -5.31
• 极化表面积: 91.72 Å^2
• 可自由旋转的化学键: 4