5-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one

• ChemBase编号: 783473
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: N1(C(=O)c2ccc(C(F)(F)F)cc2)CC(=O)N(CC1C)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)N1CC(C)N(CC1=O)C(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-13-4-3-5-17(10-13)25-11-14(2)24(12-18(25)26)19(27)15-6-8-16(9-7-15)20(21,22)23/h3-10,14H,11-12H2,1-2H3
• InChIKey: UILBGWNGNDNARU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 5-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethyl)benzoyl]piperazin-2-one
• 别名: 5-methyl-1-(3-methylphenyl)-4-[4-(trifluoromethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.279903
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.6839094
• LogD (pH = 7.4): 3.6839094
• Log P: 3.6839094
• 摩尔折射率: 95.8723 cm^3
• 极化性: 35.25563 Å^3
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.08
• LOG S: -4.57
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3