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

• ChemBase编号: 614583
• 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)Cc1ccccc1)C(=O)NCC)C(=O)N1CCN(Cc2c(OC)cccc2)CC1
• Canonical SMILES: CCNC(=O)c1cn(Cc2ccccc2)cc(c1=O)C(=O)N1CCN(CC1)Cc1ccccc1OC
• InChI: InChI=1S/C28H32N4O4/c1-3-29-27(34)23-19-31(17-21-9-5-4-6-10-21)20-24(26(23)33)28(35)32-15-13-30(14-16-32)18-22-11-7-8-12-25(22)36-2/h4-12,19-20H,3,13-18H2,1-2H3,(H,29,34)
• InChIKey: HOKVHUKWNLJFPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.259645
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.881266
• LogD (pH = 7.4): 2.3718674
• Log P: 2.3836312
• 摩尔折射率: 139.8813 cm^3
• 极化性: 53.271534 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: -4.4
• 极化表面积: 83.88 Å^2
• 可自由旋转的化学键: 6