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

• ChemBase编号: 768691
• 分子式: C27H26FN3O2
• 平均质量: 443.5126432
• 单一同位素质量: 443.20090531
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(C)cccc2)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C27H26FN3O2/c1-19-7-2-3-8-20(19)17-29-13-15-30(16-14-29)24-12-6-10-22-25(24)27(33)31(26(22)32)18-21-9-4-5-11-23(21)28/h2-12H,13-18H2,1H3
• InChIKey: QPCZFBVGTBSLBK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-[4-(2-methylbenzyl)-1-piperazinyl]-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): 2.5132163
• LogD (pH = 7.4): 4.277017
• Log P: 4.977332
• 摩尔折射率: 129.173 cm^3
• 极化性: 47.711758 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.35
• LOG S: -5.04
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5