ethyl 4-{2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl}piperazine-1-carboxylate

• ChemBase编号: 794298
• 分子式: C24H31N3O5
• 平均质量: 441.52004
• 单一同位素质量: 441.22637111
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1CC)Cc1ccccc1OC)C
• InChI: InChI=1S/C24H31N3O5/c1-5-19-22(23(29)25-11-13-26(14-12-25)24(30)32-6-2)20(28)15-17(3)27(19)16-18-9-7-8-10-21(18)31-4/h7-10,15H,5-6,11-14,16H2,1-4H3
• InChIKey: QEWWLLRTVQSGIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{2-ethyl-1-[(2-methoxyphenyl)methyl]-6-methyl-4-oxopyridine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[2-ethyl-1-(2-methoxybenzyl)-6-methyl-4-oxo-1,4-dihydro-3-pyridinyl]carbonyl}-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.428034
• LogD (pH = 7.4): 2.4280348
• Log P: 2.4280348
• 摩尔折射率: 124.5325 cm^3
• 极化性: 46.55251 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.82
• LOG S: -4.23
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 3