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

• ChemBase编号: 829114
• 分子式: C27H25ClFN3O2
• 平均质量: 477.9577032
• 单一同位素质量: 477.16193296
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(Cl)ccc2)CC1)CCc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cccc(c1)Cl
• InChI: InChI=1S/C27H25ClFN3O2/c28-21-6-1-5-20(16-21)18-30-12-14-31(15-13-30)24-9-3-8-23-25(24)27(34)32(26(23)33)11-10-19-4-2-7-22(29)17-19/h1-9,16-17H,10-15,18H2
• InChIKey: DYYZQSJRYFTIQY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-chlorophenyl)methyl]piperazin-1-yl}-2-[2-(3-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-chlorobenzyl)-1-piperazinyl]-2-[2-(3-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): 3.932149
• LogD (pH = 7.4): 5.234548
• Log P: 5.3566165
• 摩尔折射率: 133.6916 cm^3
• 极化性: 49.66986 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: 5.95
• LOG S: -6.16
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 6