4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 371134
• 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(Cc2cc(cc(c2)OC)OC)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccc(cc2)C(F)(F)F)cc(c1)OC
• InChI: InChI=1S/C29H28F3N3O4/c1-38-22-14-20(15-23(16-22)39-2)17-33-10-12-34(13-11-33)25-5-3-4-24-26(25)28(37)35(27(24)36)18-19-6-8-21(9-7-19)29(30,31)32/h3-9,14-16H,10-13,17-18H2,1-2H3
• InChIKey: PBPTUUNSAGQIOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(3,5-dimethoxybenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3162813
• LogD (pH = 7.4): 4.7201037
• Log P: 4.8837147
• 摩尔折射率: 142.8155 cm^3
• 极化性: 52.37035 Å^3
• 极化表面积: 62.32 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: 0
• Log P: 5.65
• LOG S: -5.72
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5