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

• ChemBase编号: 827702
• 分子式: C28H28ClN3O4
• 平均质量: 505.99262
• 单一同位素质量: 505.17683407
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(cc(c2)OC)OC)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccccc2Cl)cc(c1)OC
• InChI: InChI=1S/C28H28ClN3O4/c1-35-21-14-19(15-22(16-21)36-2)17-30-10-12-31(13-11-30)25-9-5-7-23-26(25)28(34)32(27(23)33)18-20-6-3-4-8-24(20)29/h3-9,14-16H,10-13,17-18H2,1-2H3
• InChIKey: XWBSYACSPUKLRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-[4-(3,5-dimethoxybenzyl)-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): 3.0424829
• LogD (pH = 7.4): 4.4463015
• Log P: 4.609911
• 摩尔折射率: 141.6466 cm^3
• 极化性: 53.210403 Å^3
• 极化表面积: 62.32 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: 5.48
• LOG S: -4.59
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5