4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 577212
• 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(Cc2c(F)cccc2F)CC1)Cc1cscc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccsc1)N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C24H21F2N3O2S/c25-19-4-2-5-20(26)18(19)14-27-8-10-28(11-9-27)21-6-1-3-17-22(21)24(31)29(23(17)30)13-16-7-12-32-15-16/h1-7,12,15H,8-11,13-14H2
• InChIKey: UKNGGUOYWLEOJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-(thiophen-3-ylmethyl)isoindole-1,3-dione
• 别名: 4-[4-(2,6-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): 3.6851077
• LogD (pH = 7.4): 4.3655124
• Log P: 4.3870544
• 摩尔折射率: 121.454 cm^3
• 极化性: 44.34734 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: 4.69
• LOG S: -4.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5