4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 716596
• 分子式: C27H24F3N3O2
• 平均质量: 479.4935696
• 单一同位素质量: 479.18206168
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2F)CC1)CCc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1CCc1ccccc1F)N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H24F3N3O2/c28-21-7-2-1-5-18(21)11-12-33-26(34)19-6-3-10-24(25(19)27(33)35)32-15-13-31(14-16-32)17-20-22(29)8-4-9-23(20)30/h1-10H,11-17H2
• InChIKey: GIMVPSVZTTWKCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-[2-(2-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,6-difluorobenzyl)-1-piperazinyl]-2-[2-(2-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3355694
• LogD (pH = 7.4): 5.0164056
• Log P: 5.037976
• 摩尔折射率: 129.3196 cm^3
• 极化性: 47.18792 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.52
• LOG S: -5.64
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6