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

• ChemBase编号: 455072
• 分子式: C24H26F3N3O2
• 平均质量: 445.4773496
• 单一同位素质量: 445.19771175
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(C)C)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CC(CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C24H26F3N3O2/c1-16(2)14-28-9-11-29(12-10-28)20-8-4-7-19-21(20)23(32)30(22(19)31)15-17-5-3-6-18(13-17)24(25,26)27/h3-8,13,16H,9-12,14-15H2,1-2H3
• InChIKey: FJYWBECDBHXJDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-methylpropyl)piperazin-1-yl]-2-{[3-(trifluoromethyl)phenyl]methyl}isoindole-1,3-dione
• 别名: 4-(4-isobutyl-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): 1.9610583
• LogD (pH = 7.4): 3.7297332
• Log P: 4.7188873
• 摩尔折射率: 119.0207 cm^3
• 极化性: 43.252693 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: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.33
• LOG S: -5.47
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 4