5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide

• ChemBase编号: 381918
• 分子式: C28H32N4O4
• 平均质量: 488.57808
• 单一同位素质量: 488.24235552
• SMILES: c1(c(=O)c(cn(c1)CCc1ccccc1)C(=O)NC)C(=O)N1CCN(c2c(OCC)cccc2)CC1
• Canonical SMILES: CCOc1ccccc1N1CCN(CC1)C(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC
• InChI: InChI=1S/C28H32N4O4/c1-3-36-25-12-8-7-11-24(25)31-15-17-32(18-16-31)28(35)23-20-30(14-13-21-9-5-4-6-10-21)19-22(26(23)33)27(34)29-2/h4-12,19-20H,3,13-18H2,1-2H3,(H,29,34)
• InChIKey: UUKKAQZZIDXUGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydropyridine-3-carboxamide
• IUPAC传统名: 5-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]-N-methyl-4-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
• 别名: 5-{[4-(2-ethoxyphenyl)-1-piperazinyl]carbonyl}-N-methyl-4-oxo-1-(2-phenylethyl)-1,4-dihydro-3-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.345237
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.8387206
• LogD (pH = 7.4): 2.8389368
• Log P: 2.8389394
• 摩尔折射率: 140.5222 cm^3
• 极化性: 52.81755 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: 1.01
• LOG S: -6.71
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6