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

• ChemBase编号: 623536
• 分子式: C19H17F3N2O2
• 平均质量: 362.3456896
• 单一同位素质量: 362.12421245
• SMILES: N1(C(=O)c2cc(C(F)(F)F)ccc2)CC(=O)N(CC1)c1ccc(cc1)C
• Canonical SMILES: Cc1ccc(cc1)N1CCN(CC1=O)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-13-5-7-16(8-6-13)24-10-9-23(12-17(24)25)18(26)14-3-2-4-15(11-14)19(20,21)22/h2-8,11H,9-10,12H2,1H3
• InChIKey: WKLIZNYIALMDEE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.294955
• 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: 33.434883 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: 2.68
• LOG S: -4.13
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 3