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

• ChemBase编号: 711663
• 分子式: C26H27N3O3S
• 平均质量: 461.57588
• 单一同位素质量: 461.17731274
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OCC)CC1)Cc1cscc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccsc1
• InChI: InChI=1S/C26H27N3O3S/c1-2-32-21-8-6-19(7-9-21)16-27-11-13-28(14-12-27)23-5-3-4-22-24(23)26(31)29(25(22)30)17-20-10-15-33-18-20/h3-10,15,18H,2,11-14,16-17H2,1H3
• InChIKey: WRVUHTHVTSPAGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-ethoxyphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-ethoxybenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 2.418559
• LogD (pH = 7.4): 4.006312
• Log P: 4.3007874
• 摩尔折射率: 132.233 cm^3
• 极化性: 49.30955 Å^3
• 极化表面积: 53.09 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: 4
• 质子供体: 0
• Log P: 4.86
• LOG S: -4.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5