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

• ChemBase编号: 765579
• 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(Cc2cc(OC)ccc2)CC1
• Canonical SMILES: CNC(=O)c1cn(CCc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1cccc(c1)OC
• InChI: InChI=1S/C28H32N4O4/c1-29-27(34)24-19-31(12-11-21-7-4-3-5-8-21)20-25(26(24)33)28(35)32-15-13-30(14-16-32)18-22-9-6-10-23(17-22)36-2/h3-10,17,19-20H,11-16,18H2,1-2H3,(H,29,34)
• InChIKey: JMKSIOIMUIZZII-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Log P: 2.3154845
• 摩尔折射率: 139.8877 cm^3
• 极化性: 53.197376 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
• Acid pKa: 15.366921
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.715504
• LogD (pH = 7.4): 2.2994704

Provided by Chembridge

• Log P: 1.49
• LOG S: -4.6
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 1