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

• ChemBase编号: 457121
• 分子式: C25H28F3N3O2
• 平均质量: 459.5039296
• 单一同位素质量: 459.21336181
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(C)(C)C)CC1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1cccc(c1)C(F)(F)F)N1CCN(CC1)CC(C)(C)C
• InChI: InChI=1S/C25H28F3N3O2/c1-24(2,3)16-29-10-12-30(13-11-29)20-9-5-8-19-21(20)23(33)31(22(19)32)15-17-6-4-7-18(14-17)25(26,27)28/h4-9,14H,10-13,15-16H2,1-3H3
• InChIKey: BLBBDHQOHKPOQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2,2-dimethylpropyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-[4-(2,2-dimethylpropyl)-1-piperazinyl]-2-[3-(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): 2.455681
• LogD (pH = 7.4): 4.2298117
• Log P: 5.096888
• 摩尔折射率: 123.4188 cm^3
• 极化性: 45.079952 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: 5.73
• LOG S: -5.55
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5