1-(3-methoxyphenyl)-6-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one

• ChemBase编号: 437909
• 分子式: C20H19F3N2O3
• 平均质量: 392.3716696
• 单一同位素质量: 392.13477714
• SMILES: N1(C(=O)c2c(C(F)(F)F)cccc2)CC(=O)N(c2cc(OC)ccc2)C(C1)C
• Canonical SMILES: COc1cccc(c1)N1C(C)CN(CC1=O)C(=O)c1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O3/c1-13-11-24(19(27)16-8-3-4-9-17(16)20(21,22)23)12-18(26)25(13)14-6-5-7-15(10-14)28-2/h3-10,13H,11-12H2,1-2H3
• InChIKey: QXURUPRGUFTUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
• IUPAC传统名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(trifluoromethyl)benzoyl]piperazin-2-one
• 别名: 1-(3-methoxyphenyl)-6-methyl-4-[2-(trifluoromethyl)benzoyl]-2-piperazinone

理论计算性质

JChem

• Acid pKa: 14.264344
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.0128167
• LogD (pH = 7.4): 3.0128167
• Log P: 3.012817
• 摩尔折射率: 97.2943 cm^3
• 极化性: 36.065533 Å^3
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.63
• LOG S: -3.93
• 极化表面积: 49.85 Å^2
• 可自由旋转的化学键: 2