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

• ChemBase编号: 653815
• 分子式: C26H27N3O4S
• 平均质量: 477.57528
• 单一同位素质量: 477.17222736
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(c(OC)ccc2)OC)CC1)Cc1cscc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C26H27N3O4S/c1-32-22-8-3-5-19(24(22)33-2)16-27-10-12-28(13-11-27)21-7-4-6-20-23(21)26(31)29(25(20)30)15-18-9-14-34-17-18/h3-9,14,17H,10-13,15-16H2,1-2H3
• InChIKey: GNDPQXNKQHCTSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 2.3301265
• LogD (pH = 7.4): 3.6558716
• Log P: 3.7863083
• 摩尔折射率: 133.9476 cm^3
• 极化性: 50.002213 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: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 4.07
• LOG S: -3.9
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 5