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

• ChemBase编号: 601192
• 分子式: C24H24N4O2S
• 平均质量: 432.53796
• 单一同位素质量: 432.16199703
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(C)cccc2)CC1)Cc1nccs1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1nccs1)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C24H24N4O2S/c1-17-5-2-3-6-18(17)15-26-10-12-27(13-11-26)20-8-4-7-19-22(20)24(30)28(23(19)29)16-21-25-9-14-31-21/h2-9,14H,10-13,15-16H2,1H3
• InChIKey: GJQPPCUVDNSTDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-(1,3-thiazol-2-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2-(1,3-thiazol-2-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2-methylbenzyl)-1-piperazinyl]-2-(1,3-thiazol-2-ylmethyl)-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): 1.1025609
• LogD (pH = 7.4): 2.8665154
• Log P: 3.5665894
• 摩尔折射率: 123.492 cm^3
• 极化性: 45.84551 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: 3.55
• LOG S: -4.05
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5