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

• ChemBase编号: 685515
• 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(Cc2cc(c(cc2)F)F)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2cccc(c2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1ccc(c(c1)F)F
• InChI: InChI=1S/C26H22F3N3O2/c27-20-6-2-1-4-18(20)16-32-25(33)19-5-3-7-23(24(19)26(32)34)31-12-10-30(11-13-31)15-17-8-9-21(28)22(29)14-17/h1-9,14H,10-13,15-16H2
• InChIKey: IEHUGRKQSFXEAJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,4-difluorophenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(3,4-difluorobenzyl)-1-piperazinyl]-2-(2-fluorobenzyl)-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): 3.7554436
• LogD (pH = 7.4): 4.7032695
• Log P: 4.749315
• 摩尔折射率: 124.5646 cm^3
• 极化性: 45.354416 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: 5.12
• LOG S: -5.88
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5