4-{2-hydroxy-2-[4-(trifluoromethyl)phenyl]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 733996
• 分子式: C19H17F3N2O3
• 平均质量: 378.3450896
• 单一同位素质量: 378.11912707
• SMILES: N1(C(=O)C(c2ccc(C(F)(F)F)cc2)O)CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(C(c1ccc(cc1)C(F)(F)F)O)N1CCN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C19H17F3N2O3/c20-19(21,22)14-8-6-13(7-9-14)17(26)18(27)23-10-11-24(16(25)12-23)15-4-2-1-3-5-15/h1-9,17,26H,10-12H2
• InChIKey: PIVPBKVWCWTHDB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.414315
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.01892
• LogD (pH = 7.4): 2.018916
• Log P: 2.01892
• 摩尔折射率: 91.8019 cm^3
• 极化性: 34.391285 Å^3
• 极化表面积: 60.85 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: 1
• Log P: 2.34
• LOG S: -3.96
• 极化表面积: 60.85 Å^2
• 可自由旋转的化学键: 4