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

• ChemBase编号: 442151
• 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(Cc2c(OC)cccc2)CC1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)C(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)NC
• InChI: InChI=1S/C28H32N4O4/c1-29-27(34)23-19-31(13-12-21-8-4-3-5-9-21)20-24(26(23)33)28(35)32-16-14-30(15-17-32)18-22-10-6-7-11-25(22)36-2/h3-11,19-20H,12-18H2,1-2H3,(H,29,34)
• InChIKey: JQZJDMWZWLNHKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.366921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.8131193
• LogD (pH = 7.4): 2.3037207
• Log P: 2.3154845
• 摩尔折射率: 139.8877 cm^3
• 极化性: 53.197586 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: 5
• 质子供体: 1
• Log P: 1.49
• LOG S: -4.77
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7