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

• ChemBase编号: 415153
• 分子式: C29H31N3O5
• 平均质量: 501.57354
• 单一同位素质量: 501.22637111
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(OC)ccc2)OC)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C29H31N3O5/c1-35-22-12-10-20(11-13-22)18-32-28(33)23-7-5-8-24(26(23)29(32)34)31-16-14-30(15-17-31)19-21-6-4-9-25(36-2)27(21)37-3/h4-13H,14-19H2,1-3H3
• InChIKey: AFJVARUWIJYGLV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]-2-(4-methoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.3920102
• LogD (pH = 7.4): 3.7177577
• Log P: 3.848195
• 摩尔折射率: 143.305 cm^3
• 极化性: 53.8554 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.34
• LOG S: -3.71
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5