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

• ChemBase编号: 566932
• 分子式: C26H22ClF2N3O2
• 平均质量: 481.9215864
• 单一同位素质量: 481.13686108
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(cc(cc2)F)F)CC1)Cc1cc(Cl)ccc1
• Canonical SMILES: Fc1ccc(c(c1)F)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)Cl
• InChI: InChI=1S/C26H22ClF2N3O2/c27-19-4-1-3-17(13-19)15-32-25(33)21-5-2-6-23(24(21)26(32)34)31-11-9-30(10-12-31)16-18-7-8-20(28)14-22(18)29/h1-8,13-14H,9-12,15-16H2
• InChIKey: FCGCJGYCOGGDJG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 里宾斯基五规则: false
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 4.3643045
• LogD (pH = 7.4): 5.178872
• Log P: 5.210657
• 摩尔折射率: 129.153 cm^3
• 极化性: 47.54069 Å^3
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.81
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5