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

• ChemBase编号: 444587
• 分子式: C26H28FN3O3
• 平均质量: 449.5172232
• 单一同位素质量: 449.21146999
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N1CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1F)C)C
• InChI: InChI=1S/C26H28FN3O3/c1-18-16-24(31)25(23(28(18)2)17-19-6-4-5-7-22(19)27)26(32)30-14-12-29(13-15-30)20-8-10-21(33-3)11-9-20/h4-11,16H,12-15,17H2,1-3H3
• InChIKey: KZZYIRXCSVIRPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-3-[4-(4-methoxyphenyl)piperazine-1-carbonyl]-1,6-dimethylpyridin-4-one
• 别名: 2-(2-fluorobenzyl)-3-{[4-(4-methoxyphenyl)-1-piperazinyl]carbonyl}-1,6-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): 3.6550279
• LogD (pH = 7.4): 3.6680262
• Log P: 3.6681945
• 摩尔折射率: 130.0864 cm^3
• 极化性: 47.655975 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.45
• LOG S: -4.2
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4