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

• ChemBase编号: 451987
• 分子式: C24H30ClN3O5
• 平均质量: 475.9651
• 单一同位素质量: 475.18739876
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(C(=O)OCC)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C24H30ClN3O5/c1-4-33-24(31)27-13-11-26(12-14-27)23(30)22-20(16-32-3)28(17(2)15-21(22)29)10-9-18-7-5-6-8-19(18)25/h5-8,15H,4,9-14,16H2,1-3H3
• InChIKey: NFJQVTGHNSTPAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-{1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxo-1,4-dihydropyridine-3-carbonyl}piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-{1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-6-methyl-4-oxopyridine-3-carbonyl}piperazine-1-carboxylate
• 别名: ethyl 4-{[1-[2-(2-chlorophenyl)ethyl]-2-(methoxymethyl)-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): 2.5521057
• LogD (pH = 7.4): 2.5521061
• Log P: 2.5521061
• 摩尔折射率: 129.4 cm^3
• 极化性: 48.397995 Å^3
• 极化表面积: 79.39 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: 0
• Log P: 1.89
• LOG S: -4.66
• 极化表面积: 81.08 Å^2
• 可自由旋转的化学键: 5