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

• ChemBase编号: 397201
• 分子式: C27H30FN3O3
• 平均质量: 463.5438032
• 单一同位素质量: 463.22712006
• SMILES: c1(c(n(c(cc1=O)C)Cc1c(OC)cccc1)CC)C(=O)N1CCN(c2c(F)cccc2)CC1
• Canonical SMILES: COc1ccccc1Cn1c(C)cc(=O)c(c1CC)C(=O)N1CCN(CC1)c1ccccc1F
• InChI: InChI=1S/C27H30FN3O3/c1-4-22-26(24(32)17-19(2)31(22)18-20-9-5-8-12-25(20)34-3)27(33)30-15-13-29(14-16-30)23-11-7-6-10-21(23)28/h5-12,17H,4,13-16,18H2,1-3H3
• InChIKey: PNMCMMSUINKJAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-6-methyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-ethyl-3-[4-(2-fluorophenyl)piperazine-1-carbonyl]-1-[(2-methoxyphenyl)methyl]-6-methylpyridin-4-one
• 别名: 2-ethyl-3-{[4-(2-fluorophenyl)-1-piperazinyl]carbonyl}-1-(2-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): 4.2588625
• LogD (pH = 7.4): 4.2588634
• Log P: 4.2588634
• 摩尔折射率: 134.604 cm^3
• 极化性: 49.495735 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: 1.59
• LOG S: -5.12
• 极化表面积: 54.78 Å^2
• 可自由旋转的化学键: 4