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

• ChemBase编号: 389218
• 分子式: C24H23FN4O2S
• 平均质量: 450.5284232
• 单一同位素质量: 450.15257522
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(F)cc2)CC1)C(c1nccs1)C
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)C(c1nccs1)C
• InChI: InChI=1S/C24H23FN4O2S/c1-16(22-26-9-14-32-22)29-23(30)19-3-2-4-20(21(19)24(29)31)28-12-10-27(11-13-28)15-17-5-7-18(25)8-6-17/h2-9,14,16H,10-13,15H2,1H3
• InChIKey: BGIYKYWEFDUDRM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-fluorophenyl)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-fluorophenyl)methyl]piperazin-1-yl}-2-[1-(1,3-thiazol-2-yl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-fluorobenzyl)-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): 2.1908715
• LogD (pH = 7.4): 3.598999
• Log P: 3.7646341
• 摩尔折射率: 123.1611 cm^3
• 极化性: 45.61574 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: 3.56
• LOG S: -4.26
• 极化表面积: 56.75 Å^2
• 可自由旋转的化学键: 5