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

• ChemBase编号: 744508
• 分子式: C26H22F3N3O2
• 平均质量: 465.4669896
• 单一同位素质量: 465.16641162
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2F)CC1)Cc1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)Cc1c(F)cccc1F
• InChI: InChI=1S/C26H22F3N3O2/c27-18-5-1-4-17(14-18)15-32-25(33)19-6-2-9-23(24(19)26(32)34)31-12-10-30(11-13-31)16-20-21(28)7-3-8-22(20)29/h1-9,14H,10-13,15-16H2
• InChIKey: OEQXNBOVWRXYLM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2,6-difluorophenyl)methyl]piperazin-1-yl}-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2,6-difluorobenzyl)-1-piperazinyl]-2-(3-fluorobenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

Provided by Chembridge

• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 0
• Log P: 5.19
• LOG S: -5.22

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.047365
• LogD (pH = 7.4): 4.727772
• Log P: 4.749315
• 摩尔折射率: 124.5646 cm^3
• 极化性: 45.356365 Å^3
• 极化表面积: 43.86 Å^2