4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 835827
• 分子式: C30H28ClN3O5
• 平均质量: 546.01342
• 单一同位素质量: 545.17174869
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(CC2)c2ccc(cc2)Cl)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1(CC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C30H28ClN3O5/c1-38-24-11-10-21(18-25(24)39-2)34-27(35)22-4-3-5-23(26(22)28(34)36)32-14-16-33(17-15-32)29(37)30(12-13-30)19-6-8-20(31)9-7-19/h3-11,18H,12-17H2,1-2H3
• InChIKey: UGCARIDRARIKAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-chlorophenyl)cyclopropanecarbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(4-chlorophenyl)cyclopropyl]carbonyl}-1-piperazinyl)-2-(3,4-dimethoxyphenyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 4.5154314
• LogD (pH = 7.4): 4.515432
• Log P: 4.515432
• 摩尔折射率: 148.4654 cm^3
• 极化性: 56.237656 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 3.27
• LOG S: -6.53
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4