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

• ChemBase编号: 781753
• 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(F)cccc2Cl)CC1)Cc1c(F)cccc1
• Canonical SMILES: O=C1c2c(cccc2C(=O)N1Cc1ccccc1F)N1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C26H22ClF2N3O2/c27-20-7-4-9-22(29)19(20)16-30-11-13-31(14-12-30)23-10-3-6-18-24(23)26(34)32(25(18)33)15-17-5-1-2-8-21(17)28/h1-10H,11-16H2
• InChIKey: RKEIHFGZQBZHHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-[(2-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-chloro-6-fluorobenzyl)-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): 4.4871445
• LogD (pH = 7.4): 5.18778
• Log P: 5.210657
• 摩尔折射率: 129.153 cm^3
• 极化性: 47.549824 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: false

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 5.76
• LOG S: -5.35
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5