3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one

• ChemBase编号: 829229
• 分子式: C27H30ClN3O3
• 平均质量: 479.9984
• 单一同位素质量: 479.19756952
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(cc1)OC)CC)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: CCc1c(c(=O)cc(n1Cc1ccc(cc1)OC)C)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H30ClN3O3/c1-4-24-26(25(32)16-19(2)31(24)18-20-8-10-23(34-3)11-9-20)27(33)30-14-12-29(13-15-30)22-7-5-6-21(28)17-22/h5-11,16-17H,4,12-15,18H2,1-3H3
• InChIKey: XUVIYLVOPQBXAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(3-chlorophenyl)piperazine-1-carbonyl]-2-ethyl-1-[(4-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 3-{[4-(3-chlorophenyl)-1-piperazinyl]carbonyl}-2-ethyl-1-(4-methoxybenzyl)-6-methyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.7201557
• LogD (pH = 7.4): 4.720206
• Log P: 4.7202063
• 摩尔折射率: 139.1924 cm^3
• 极化性: 51.700848 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.61
• LOG S: -5.45
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4