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

• ChemBase编号: 855798
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)CN(C(=O)c2c(C(F)(F)F)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)N1CCN(C(=O)C1)c1ccccc1C
• InChI: InChI=1S/C19H17F3N2O2/c1-13-6-2-5-9-16(13)24-11-10-23(12-17(24)25)18(26)14-7-3-4-8-15(14)19(20,21)22/h2-9H,10-12H2,1H3
• InChIKey: DDSJXKWKCOYUJR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.290215
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2673345
• LogD (pH = 7.4): 3.2673345
• Log P: 3.2673345
• 摩尔折射率: 91.4535 cm^3
• 极化性: 33.436924 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: 2.59
• LOG S: -4.05
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3