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

• ChemBase编号: 827451
• 分子式: C24H22FN3O2S
• 平均质量: 435.5137832
• 单一同位素质量: 435.14167618
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccsc1)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C24H22FN3O2S/c25-20-6-2-1-4-18(20)15-26-9-11-27(12-10-26)21-7-3-5-19-22(21)24(30)28(23(19)29)14-17-8-13-31-16-17/h1-8,13,16H,9-12,14-15H2
• InChIKey: FKZVPEAZWIPKLX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 4.55
• LOG S: -4.61
• 极化表面积: 43.86 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.8411043
• LogD (pH = 7.4): 4.1276298
• Log P: 4.244353
• 摩尔折射率: 121.2376 cm^3
• 极化性: 44.627415 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5