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

• ChemBase编号: 848273
• 分子式: C25H26N4O2S
• 平均质量: 446.56454
• 单一同位素质量: 446.17764709
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)C)CC1)C(c1nccs1)C
• Canonical SMILES: Cc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C25H26N4O2S/c1-17-6-8-19(9-7-17)16-27-11-13-28(14-12-27)21-5-3-4-20-22(21)25(31)29(24(20)30)18(2)23-26-10-15-32-23/h3-10,15,18H,11-14,16H2,1-2H3
• InChIKey: WDZUCQDHRFFHME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-methylphenyl)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-[(4-methylphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-methylbenzyl)-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): 1.9148017
• LogD (pH = 7.4): 3.6313949
• Log P: 4.1353536
• 摩尔折射率: 127.9859 cm^3
• 极化性: 47.684315 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: 3.91
• LOG S: -4.49
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5