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

• ChemBase编号: 391010
• 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(Cc2ccc(cc2)CC)CC1)C(c1nccs1)C
• Canonical SMILES: CCc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C26H28N4O2S/c1-3-19-7-9-20(10-8-19)17-28-12-14-29(15-13-28)22-6-4-5-21-23(22)26(32)30(25(21)31)18(2)24-27-11-16-33-24/h4-11,16,18H,3,12-15,17H2,1-2H3
• InChIKey: STBNHCFQSSMWNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethylphenyl)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-ethylphenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-ethylbenzyl)-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): 2.3707278
• LogD (pH = 7.4): 4.084193
• Log P: 4.579922
• 摩尔折射率: 132.5869 cm^3
• 极化性: 49.523087 Å^3
• 极化表面积: 56.75 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: 4.44
• LOG S: -4.87
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5