5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 743015
• 分子式: C23H38N4O4
• 平均质量: 434.57222
• 单一同位素质量: 434.28930572
• SMILES: c1(c(=O)c(cn(c1)CCC(C)C)C(=O)NCC(C)C)C(=O)N1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCN(CC1)C(=O)c1cn(CCC(C)C)cc(c1=O)C(=O)NCC(C)C
• InChI: InChI=1S/C23H38N4O4/c1-17(2)6-7-26-15-19(22(29)24-14-18(3)4)21(28)20(16-26)23(30)27-10-8-25(9-11-27)12-13-31-5/h15-18H,6-14H2,1-5H3,(H,24,29)
• InChIKey: RDBGXIVUILOWIL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxo-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2-methoxyethyl)piperazine-1-carbonyl]-1-(3-methylbutyl)-N-(2-methylpropyl)-4-oxopyridine-3-carboxamide
• 别名: N-isobutyl-5-{[4-(2-methoxyethyl)-1-piperazinyl]carbonyl}-1-(3-methylbutyl)-4-oxo-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.438302
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.732991
• LogD (pH = 7.4): 1.514832
• Log P: 1.543794
• 摩尔折射率: 122.6542 cm^3
• 极化性: 47.01021 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -3.56
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7