1-ethyl-3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione

• ChemBase编号: 460535
• 分子式: C25H26F3N3O4
• 平均质量: 489.4868496
• 单一同位素质量: 489.18754099
• SMILES: C1(C(=O)N(C(=O)C1)CC)(CC(=O)N1CCN(c2c(O)cccc2)CC1)c1cc(C(F)(F)F)ccc1
• Canonical SMILES: CCN1C(=O)CC(C1=O)(CC(=O)N1CCN(CC1)c1ccccc1O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C25H26F3N3O4/c1-2-31-22(34)16-24(23(31)35,17-6-5-7-18(14-17)25(26,27)28)15-21(33)30-12-10-29(11-13-30)19-8-3-4-9-20(19)32/h3-9,14,32H,2,10-13,15-16H2,1H3
• InChIKey: ACXOIAVKMJUDCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• IUPAC传统名: 1-ethyl-3-{2-[4-(2-hydroxyphenyl)piperazin-1-yl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]pyrrolidine-2,5-dione
• 别名: 1-ethyl-3-{2-[4-(2-hydroxyphenyl)-1-piperazinyl]-2-oxoethyl}-3-[3-(trifluoromethyl)phenyl]-2,5-pyrrolidinedione

理论计算性质

JChem

• Acid pKa: 10.198195
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8967674
• LogD (pH = 7.4): 2.8963845
• Log P: 2.8970764
• 摩尔折射率: 123.4824 cm^3
• 极化性: 45.92436 Å^3
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.26
• LOG S: -6.91
• 极化表面积: 81.16 Å^2
• 可自由旋转的化学键: 4