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

• ChemBase编号: 470213
• 分子式: C28H25F2N3O3
• 平均质量: 489.5132064
• 单一同位素质量: 489.18639812
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(F)cccc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccccc1F
• InChI: InChI=1S/C28H25F2N3O3/c29-21-10-8-19(9-11-21)12-13-33-27(35)22-5-3-7-24(26(22)28(33)36)31-14-16-32(17-15-31)25(34)18-20-4-1-2-6-23(20)30/h1-11H,12-18H2
• InChIKey: ORUKYFAQQPFQQL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[2-(2-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2-fluorophenyl)acetyl]-1-piperazinyl}-2-[2-(4-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): 4.2320337
• LogD (pH = 7.4): 4.2320347
• Log P: 4.2320347
• 摩尔折射率: 133.4837 cm^3
• 极化性: 49.03602 Å^3
• 极化表面积: 60.93 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: 3.96
• LOG S: -6.83
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6