4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 452544
• 分子式: C29H28F3N3O4
• 平均质量: 539.5455296
• 单一同位素质量: 539.20319105
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(OCC)ccc2)O)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: CCOc1cccc(c1O)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O4/c1-2-39-24-8-3-5-20(26(24)36)18-33-13-15-34(16-14-33)23-7-4-6-22-25(23)28(38)35(27(22)37)17-19-9-11-21(12-10-19)29(30,31)32/h3-12,36H,2,13-18H2,1H3
• InChIKey: AIXZLECBALPQQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-ethoxy-2-hydroxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(3-ethoxy-2-hydroxybenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 9.227532
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.7482712
• LogD (pH = 7.4): 4.4801574
• Log P: 4.8298206
• 摩尔折射率: 143.0818 cm^3
• 极化性: 52.3037 Å^3
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 5.36
• LOG S: -6.52
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5