2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 769627
• 分子式: C31H33N3O5
• 平均质量: 527.61082
• 单一同位素质量: 527.24202117
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2cc(cc(c2)C)C)CC1)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CCN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)C(=O)c1cc(C)cc(c1)C
• InChI: InChI=1S/C31H33N3O5/c1-20-16-21(2)18-23(17-20)29(35)33-14-12-32(13-15-33)25-7-5-6-24-28(25)31(37)34(30(24)36)11-10-22-8-9-26(38-3)27(19-22)39-4/h5-9,16-19H,10-15H2,1-4H3
• InChIKey: BBBMZFQALNWKLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(3,5-dimethylbenzoyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-[2-(3,4-dimethoxyphenyl)ethyl]-4-[4-(3,5-dimethylbenzoyl)-1-piperazinyl]-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): 4.6779647
• LogD (pH = 7.4): 4.6779656
• Log P: 4.677966
• 摩尔折射率: 152.0083 cm^3
• 极化性: 56.183563 Å^3
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.38
• LOG S: -7.16
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5