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

• ChemBase编号: 450587
• 分子式: C28H32ClN3O3
• 平均质量: 494.02498
• 单一同位素质量: 493.21321958
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(c2c(C)cccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C28H32ClN3O3/c1-20-8-4-7-11-24(20)30-14-16-31(17-15-30)28(34)27-25(19-35-3)32(21(2)18-26(27)33)13-12-22-9-5-6-10-23(22)29/h4-11,18H,12-17,19H2,1-3H3
• InChIKey: CYNHAWJDPQSYTG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.747945
• LogD (pH = 7.4): 4.753582
• Log P: 4.7536545
• 摩尔折射率: 144.2963 cm^3
• 极化性: 53.407104 Å^3
• 极化表面积: 53.09 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: 3
• 质子供体: 0
• Log P: 2.3
• LOG S: -5.78
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6