1-(2-methylphenyl)-4-{2-[2-(trifluoromethyl)phenyl]acetyl}piperazin-2-one

• ChemBase编号: 532454
• 分子式: C20H19F3N2O2
• 平均质量: 376.3722696
• 单一同位素质量: 376.13986252
• SMILES: N1(C(=O)CN(C(=O)Cc2c(C(F)(F)F)cccc2)CC1)c1c(C)cccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C20H19F3N2O2/c1-14-6-2-5-9-17(14)25-11-10-24(13-19(25)27)18(26)12-15-7-3-4-8-16(15)20(21,22)23/h2-9H,10-13H2,1H3
• InChIKey: UYVXJCMAOXQSEG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.300913
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2474997
• LogD (pH = 7.4): 3.2474997
• Log P: 3.2475
• 摩尔折射率: 95.5049 cm^3
• 极化性: 35.458775 Å^3
• 极化表面积: 40.62 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: 2
• 质子供体: 0
• Log P: 3.25
• LOG S: -4.72
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4