2-[(3-chlorophenyl)methyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 833405
• 分子式: C29H30ClN3O5
• 平均质量: 536.0186
• 单一同位素质量: 535.18739876
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(c(c2)OC)OC)OC)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2cccc(c2)Cl)cc(c1OC)OC
• InChI: InChI=1S/C29H30ClN3O5/c1-36-24-15-20(16-25(37-2)27(24)38-3)17-31-10-12-32(13-11-31)23-9-5-8-22-26(23)29(35)33(28(22)34)18-19-6-4-7-21(30)14-19/h4-9,14-16H,10-13,17-18H2,1-3H3
• InChIKey: ZUEZABQRAOJLOK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(3-chlorophenyl)methyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(3-chlorophenyl)methyl]-4-{4-[(3,4,5-trimethoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(3-chlorobenzyl)-4-[4-(3,4,5-trimethoxybenzyl)-1-piperazinyl]-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): 3.1151183
• LogD (pH = 7.4): 4.350936
• Log P: 4.4522395
• 摩尔折射率: 148.1098 cm^3
• 极化性: 55.741154 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: 4.77
• LOG S: -5.09
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 5