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

• ChemBase编号: 348937
• 分子式: C27H29ClFN3O3
• 平均质量: 497.9888632
• 单一同位素质量: 497.1881477
• SMILES: c1(c(n(c(cc1=O)C)CCc1c(Cl)cccc1)COC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COCc1c(c(=O)cc(n1CCc1ccccc1Cl)C)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H29ClFN3O3/c1-19-17-25(33)26(24(18-35-2)32(19)12-11-20-7-3-4-8-21(20)28)27(34)31-15-13-30(14-16-31)23-10-6-5-9-22(23)29/h3-10,17H,11-16,18H2,1-2H3
• InChIKey: RSXOUDZWVGIFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(2-chlorophenyl)ethyl]-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 1-[2-(2-chlorophenyl)ethyl]-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-2-(methoxymethyl)-6-methylpyridin-4-one
• 别名: 1-[2-(2-chlorophenyl)ethyl]-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-2-(methoxymethyl)-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): 4.382934
• LogD (pH = 7.4): 4.382935
• Log P: 4.382935
• 摩尔折射率: 139.4715 cm^3
• 极化性: 51.328266 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: 1.66
• LOG S: -5.7
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 6