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

• ChemBase编号: 854903
• 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(Cc2cc(c(cc2)OC)C)CC1)Cc1cscc1
• Canonical SMILES: COc1ccc(cc1C)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cscc1
• InChI: InChI=1S/C26H27N3O3S/c1-18-14-19(6-7-23(18)32-2)15-27-9-11-28(12-10-27)22-5-3-4-21-24(22)26(31)29(25(21)30)16-20-8-13-33-17-20/h3-8,13-14,17H,9-12,15-16H2,1-2H3
• InChIKey: WDMFSXSQMRIAQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-methoxy-3-methylphenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(4-methoxy-3-methylbenzyl)-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): 2.466256
• LogD (pH = 7.4): 4.103496
• Log P: 4.457401
• 摩尔折射率: 132.5256 cm^3
• 极化性: 49.234272 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: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.83
• LOG S: -5.43
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5