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

• ChemBase编号: 455257
• 分子式: C28H24ClF2N3O3
• 平均质量: 523.9582664
• 单一同位素质量: 523.14742576
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2c(cc(cc2)F)Cl)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1ccc(cc1Cl)F
• InChI: InChI=1S/C28H24ClF2N3O3/c29-23-17-21(31)9-6-19(23)16-25(35)33-14-12-32(13-15-33)24-3-1-2-22-26(24)28(37)34(27(22)36)11-10-18-4-7-20(30)8-5-18/h1-9,17H,10-16H2
• InChIKey: ZSERCTPOPCJHRW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[2-(2-chloro-4-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-chloro-4-fluorophenyl)acetyl]piperazin-1-yl}-2-[2-(4-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(2-chloro-4-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): 4.8360786
• LogD (pH = 7.4): 4.8360796
• Log P: 4.8360796
• 摩尔折射率: 138.2885 cm^3
• 极化性: 50.96099 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.67
• LOG S: -7.47
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6