4-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 422587
• 分子式: C28H26ClN3O5
• 平均质量: 519.97614
• 单一同位素质量: 519.15609863
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)c2c(Cl)cccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)c1ccccc1Cl
• InChI: InChI=1S/C28H26ClN3O5/c1-36-23-12-5-7-18(25(23)37-2)17-32-27(34)20-9-6-11-22(24(20)28(32)35)30-13-15-31(16-14-30)26(33)19-8-3-4-10-21(19)29/h3-12H,13-17H2,1-2H3
• InChIKey: KPMKDPODIQWDIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(2,3-dimethoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-[4-(2-chlorobenzoyl)piperazin-1-yl]-2-[(2,3-dimethoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-chlorobenzoyl)-1-piperazinyl]-2-(2,3-dimethoxybenzyl)-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): 3.9665055
• LogD (pH = 7.4): 3.9665065
• Log P: 3.9665065
• 摩尔折射率: 141.9757 cm^3
• 极化性: 52.73462 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: 3.84
• LOG S: -6.04
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4