4-[2-methyl-5-(trifluoromethyl)benzoyl]-1-phenylpiperazin-2-one

• ChemBase编号: 818448
• 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)ccc2C)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1C(=O)N1CCN(C(=O)C1)c1ccccc1)C(F)(F)F
• InChI: InChI=1S/C19H17F3N2O2/c1-13-7-8-14(19(20,21)22)11-16(13)18(26)23-9-10-24(17(25)12-23)15-5-3-2-4-6-15/h2-8,11H,9-10,12H2,1H3
• InChIKey: ORDUSDKNUZKFLP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.291832
• 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: 33.436195 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