3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 470955
• 分子式: C27H30FN3O2
• 平均质量: 447.5444032
• 单一同位素质量: 447.23220544
• SMILES: c1(c(n(c(cc1=O)C)C)Cc1c(F)cccc1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Cc1ccc(c(c1)N1CCN(CC1)C(=O)c1c(=O)cc(n(c1Cc1ccccc1F)C)C)C
• InChI: InChI=1S/C27H30FN3O2/c1-18-9-10-19(2)23(15-18)30-11-13-31(14-12-30)27(33)26-24(29(4)20(3)16-25(26)32)17-21-7-5-6-8-22(21)28/h5-10,15-16H,11-14,17H2,1-4H3
• InChIKey: FWTTVNIRAUFHJE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methyl]-1,6-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 3-[4-(2,5-dimethylphenyl)piperazine-1-carbonyl]-2-[(2-fluorophenyl)methyl]-1,6-dimethylpyridin-4-one
• 别名: 3-{[4-(2,5-dimethylphenyl)-1-piperazinyl]carbonyl}-2-(2-fluorobenzyl)-1,6-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.8447666
• LogD (pH = 7.4): 4.8526077
• Log P: 4.8527083
• 摩尔折射率: 133.7056 cm^3
• 极化性: 48.65746 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -5.67
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 4