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

• ChemBase编号: 505855
• 分子式: C23H24N4O2S2
• 平均质量: 452.59226
• 单一同位素质量: 452.13406803
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(ccs2)C)CC1)C(c1nccs1)C
• Canonical SMILES: CC(N1C(=O)c2c(C1=O)cccc2N1CCN(CC1)Cc1sccc1C)c1nccs1
• InChI: InChI=1S/C23H24N4O2S2/c1-15-6-12-30-19(15)14-25-8-10-26(11-9-25)18-5-3-4-17-20(18)23(29)27(22(17)28)16(2)21-24-7-13-31-21/h3-7,12-13,16H,8-11,14H2,1-2H3
• InChIKey: WOZLYVXVNNLTBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-methylthiophen-2-yl)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-[(3-methylthiophen-2-yl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-{4-[(3-methyl-2-thienyl)methyl]-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): 1.5507575
• LogD (pH = 7.4): 3.3182423
• Log P: 4.048235
• 摩尔折射率: 124.8758 cm^3
• 极化性: 46.364395 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: 3.51
• LOG S: -4.27
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5