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

• ChemBase编号: 622377
• 分子式: C26H28N4O2S
• 平均质量: 460.59112
• 单一同位素质量: 460.19329716
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccc(c2)C)C)CC1)C(c1nccs1)C
• Canonical SMILES: Cc1ccc(c(c1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C)C
• InChI: InChI=1S/C26H28N4O2S/c1-17-7-8-18(2)20(15-17)16-28-10-12-29(13-11-28)22-6-4-5-21-23(22)26(32)30(25(21)31)19(3)24-27-9-14-33-24/h4-9,14-15,19H,10-13,16H2,1-3H3
• InChIKey: GGJXQUHCARVNCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,5-dimethylphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(2,5-dimethylbenzyl)-1-piperazinyl]-2-[1-(1,3-thiazol-2-yl)ethyl]-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): 2.1147902
• LogD (pH = 7.4): 3.8853214
• Log P: 4.648775
• 摩尔折射率: 133.0271 cm^3
• 极化性: 49.44717 Å^3
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.36
• LOG S: -4.91
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5