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

• ChemBase编号: 535277
• 分子式: C31H30ClN3O5
• 平均质量: 560.04
• 单一同位素质量: 559.18739876
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)C2(c3ccc(cc3)Cl)CCC2)CC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)N1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)C1(CCC1)c1ccc(cc1)Cl
• InChI: InChI=1S/C31H30ClN3O5/c1-39-25-12-11-22(19-26(25)40-2)35-28(36)23-5-3-6-24(27(23)29(35)37)33-15-17-34(18-16-33)30(38)31(13-4-14-31)20-7-9-21(32)10-8-20/h3,5-12,19H,4,13-18H2,1-2H3
• InChIKey: ZFUMPQXVHRMZRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[1-(4-chlorophenyl)cyclobutanecarbonyl]piperazin-1-yl}-2-(3,4-dimethoxyphenyl)isoindole-1,3-dione
• 别名: 4-(4-{[1-(4-chlorophenyl)cyclobutyl]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): 4.96
• LogD (pH = 7.4): 4.9600005
• Log P: 4.9600005
• 摩尔折射率: 153.0664 cm^3
• 极化性: 58.074005 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: 3.83
• LOG S: -6.83
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4