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

• ChemBase编号: 650917
• 分子式: C30H30F3N3O6
• 平均质量: 585.5709096
• 单一同位素质量: 585.20867036
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)Cc1cc(c(c(c1)OC)OC)OC
• Canonical SMILES: COc1cc(CN2C(=O)c3c(C2=O)c(ccc3)N2CCN(CC2)Cc2ccc(cc2)OC(F)(F)F)cc(c1OC)OC
• InChI: InChI=1S/C30H30F3N3O6/c1-39-24-15-20(16-25(40-2)27(24)41-3)18-36-28(37)22-5-4-6-23(26(22)29(36)38)35-13-11-34(12-14-35)17-19-7-9-21(10-8-19)42-30(31,32)33/h4-10,15-16H,11-14,17-18H2,1-3H3
• InChIKey: QTXCAGSGHSZYBN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 8
• 质子供体: 0
• LogD (pH = 5.5): 3.467651
• LogD (pH = 7.4): 5.0193233
• Log P: 5.2793064
• 摩尔折射率: 146.3753 cm^3
• 极化性: 55.66986 Å^3
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 5.08
• LOG S: -5.39
• 极化表面积: 80.78 Å^2
• 可自由旋转的化学键: 6