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

• ChemBase编号: 532739
• 分子式: C28H26F3N3O4
• 平均质量: 525.5189496
• 单一同位素质量: 525.18754099
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(OC(F)(F)F)cc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc(cc1)OC(F)(F)F
• InChI: InChI=1S/C28H26F3N3O4/c1-37-21-9-5-20(6-10-21)18-34-26(35)23-3-2-4-24(25(23)27(34)36)33-15-13-32(14-16-33)17-19-7-11-22(12-8-19)38-28(29,30)31/h2-12H,13-18H2,1H3
• InChIKey: YYFZCYILQHOCRY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-(4-{[4-(trifluoromethoxy)phenyl]methyl}piperazin-1-yl)isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-{4-[4-(trifluoromethoxy)benzyl]-1-piperazinyl}-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): 3.782993
• LogD (pH = 7.4): 5.334666
• Log P: 5.5946493
• 摩尔折射率: 133.4489 cm^3
• 极化性: 50.561863 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: 5.71
• LOG S: -5.4
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6