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

• ChemBase编号: 746053
• 分子式: C31H32F3N3O4
• 平均质量: 567.5986896
• 单一同位素质量: 567.23449118
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(Cc2cc(c(cc2)OC)OC)C)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: COc1cc(ccc1OC)CC(N1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)C(F)(F)F)C
• InChI: InChI=1S/C31H32F3N3O4/c1-20(17-22-9-12-26(40-2)27(18-22)41-3)35-13-15-36(16-14-35)25-6-4-5-24-28(25)30(39)37(29(24)38)19-21-7-10-23(11-8-21)31(32,33)34/h4-12,18,20H,13-17,19H2,1-3H3
• InChIKey: DVSDHOLUBSYKLH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 0
• Log P: 5.94
• LOG S: -5.82

JChem

• 可自由旋转的化学键: 9
• 里宾斯基五规则: false
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2864134
• LogD (pH = 7.4): 5.023022
• Log P: 5.588951
• 摩尔折射率: 151.9893 cm^3
• 极化性: 55.95741 Å^3
• 极化表面积: 62.32 Å^2