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

• ChemBase编号: 380177
• 分子式: C24H21F2N3O2S
• 平均质量: 453.5042464
• 单一同位素质量: 453.13225437
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)F)F)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1cscc1)N1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C24H21F2N3O2S/c25-19-5-4-16(12-20(19)26)13-27-7-9-28(10-8-27)21-3-1-2-18-22(21)24(31)29(23(18)30)14-17-6-11-32-15-17/h1-6,11-12,15H,7-10,13-14H2
• InChIKey: CNNIYXLCNLIXHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(3,4-difluorobenzyl)-1-piperazinyl]-2-(3-thienylmethyl)-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): 3.3931766
• LogD (pH = 7.4): 4.3410087
• Log P: 4.3870544
• 摩尔折射率: 121.454 cm^3
• 极化性: 44.345516 Å^3
• 极化表面积: 43.86 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: 3
• 质子供体: 0
• Log P: 4.62
• LOG S: -5.65
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5