5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-(2-methylpropyl)-4-oxo-1-(propan-2-yl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 642011
• 分子式: C26H36N4O4
• 平均质量: 468.58844
• 单一同位素质量: 468.27365565
• SMILES: c1(c(=O)c(cn(c1)C(C)C)C(=O)NCC(C)C)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cn(cc(c1=O)C(=O)NCC(C)C)C(C)C
• InChI: InChI=1S/C26H36N4O4/c1-6-34-23-10-8-7-9-22(23)28-11-13-29(14-12-28)26(33)21-17-30(19(4)5)16-20(24(21)31)25(32)27-15-18(2)3/h7-10,16-19H,6,11-15H2,1-5H3,(H,27,32)
• InChIKey: BVKKXVYQRPBBEW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.340915
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8432722
• LogD (pH = 7.4): 2.8434887
• Log P: 2.8434913
• 摩尔折射率: 134.0662 cm^3
• 极化性: 50.671776 Å^3
• 极化表面积: 82.19 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.21
• LOG S: -6.34
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 4