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

• ChemBase编号: 559620
• 分子式: C28H28ClN3O3
• 平均质量: 489.99322
• 单一同位素质量: 489.18191945
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)C)CC1)Cc1ccc(Cl)cc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)Cl
• InChI: InChI=1S/C28H28ClN3O3/c1-19-16-21(8-11-25(19)35-2)17-30-12-14-31(15-13-30)24-5-3-4-23-26(24)28(34)32(27(23)33)18-20-6-9-22(29)10-7-20/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: SPNDGHWMNCBKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-chlorophenyl)methyl]-4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-chlorophenyl)methyl]-4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-chlorobenzyl)-4-[4-(4-methoxy-3-methylbenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 3.2898555
• LogD (pH = 7.4): 4.927097
• Log P: 5.2810035
• 摩尔折射率: 140.2246 cm^3
• 极化性: 52.442764 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 5.89
• LOG S: -6.25
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5