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

• ChemBase编号: 364618
• 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)CCc1c(OC)cccc1)C)C(=O)N1CCN(c2cc(Cl)ccc2)CC1
• Canonical SMILES: COc1ccccc1CCn1c(C)cc(=O)c(c1C)C(=O)N1CCN(CC1)c1cccc(c1)Cl
• InChI: InChI=1S/C27H30ClN3O3/c1-19-17-24(32)26(20(2)31(19)12-11-21-7-4-5-10-25(21)34-3)27(33)30-15-13-29(14-16-30)23-9-6-8-22(28)18-23/h4-10,17-18H,11-16H2,1-3H3
• InChIKey: CYILFTKNKTYWNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.4862947
• LogD (pH = 7.4): 4.4863443
• Log P: 4.4863453
• 摩尔折射率: 139.4234 cm^3
• 极化性: 51.628258 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: -6.26
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 5