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

• ChemBase编号: 843408
• 分子式: C27H22F5N3O2
• 平均质量: 515.474496
• 单一同位素质量: 515.16321806
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2F)CC1)Cc1ccc(C(F)(F)F)cc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C27H22F5N3O2/c28-21-4-2-5-22(29)20(21)16-33-11-13-34(14-12-33)23-6-1-3-19-24(23)26(37)35(25(19)36)15-17-7-9-18(10-8-17)27(30,31)32/h1-10H,11-16H2
• InChIKey: NSRZBYSYJDYYRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-{[4-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2,6-difluorobenzyl)-1-piperazinyl]-2-[4-(trifluoromethyl)benzyl]-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): 4.7825117
• LogD (pH = 7.4): 5.4629188
• Log P: 5.4844613
• 摩尔折射率: 130.3219 cm^3
• 极化性: 46.803608 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: 5.93
• LOG S: -6.39
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5