2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 357345
• 分子式: C26H24FN3O3S
• 平均质量: 477.5504632
• 单一同位素质量: 477.15224086
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(C(=O)Cc2cscc2)CC1)CCc1ccc(F)cc1
• Canonical SMILES: Fc1ccc(cc1)CCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cscc1
• InChI: InChI=1S/C26H24FN3O3S/c27-20-6-4-18(5-7-20)8-10-30-25(32)21-2-1-3-22(24(21)26(30)33)28-11-13-29(14-12-28)23(31)16-19-9-15-34-17-19/h1-7,9,15,17H,8,10-14,16H2
• InChIKey: USPNGUONLILABN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(4-fluorophenyl)ethyl]-4-{4-[2-(thiophen-3-yl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(4-fluorophenyl)ethyl]-4-[4-(3-thienylacetyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8697739
• LogD (pH = 7.4): 3.8697748
• Log P: 3.8697748
• 摩尔折射率: 130.3731 cm^3
• 极化性: 48.028263 Å^3
• 极化表面积: 60.93 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: 3
• 质子供体: 0
• Log P: 3.46
• LOG S: -6.46
• 极化表面积: 60.93 Å^2
• 可自由旋转的化学键: 6