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

• ChemBase编号: 561169
• 分子式: C29H32FN3O2
• 平均质量: 473.5816832
• 单一同位素质量: 473.2478555
• SMILES: c1(c(n(c(cc1=O)C)Cc1ccc(F)cc1)C1CC1)C(=O)N1CCN(c2c(ccc(c2)C)C)CC1
• Canonical SMILES: Fc1ccc(cc1)Cn1c(C)cc(=O)c(c1C1CC1)C(=O)N1CCN(CC1)c1cc(C)ccc1C
• InChI: InChI=1S/C29H32FN3O2/c1-19-4-5-20(2)25(16-19)31-12-14-32(15-13-31)29(35)27-26(34)17-21(3)33(28(27)23-8-9-23)18-22-6-10-24(30)11-7-22/h4-7,10-11,16-17,23H,8-9,12-15,18H2,1-3H3
• InChIKey: LQSQQEOQWBPKLT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.336682
• LogD (pH = 7.4): 5.3445234
• Log P: 5.3446245
• 摩尔折射率: 140.8926 cm^3
• 极化性: 51.610443 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.86
• LOG S: -6.84
• 极化表面积: 45.55 Å^2
• 可自由旋转的化学键: 5