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

• ChemBase编号: 722949
• 分子式: C26H23ClFN3O2
• 平均质量: 463.9311232
• 单一同位素质量: 463.14628289
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(F)cc2)CC1)Cc1c(Cl)cccc1
• Canonical SMILES: Fc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccccc1Cl
• InChI: InChI=1S/C26H23ClFN3O2/c27-22-6-2-1-4-19(22)17-31-25(32)21-5-3-7-23(24(21)26(31)33)30-14-12-29(13-15-30)16-18-8-10-20(28)11-9-18/h1-11H,12-17H2
• InChIKey: TVSWWARYYFLDQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-chlorophenyl)methyl]-4-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-chlorophenyl)methyl]-4-{4-[(4-fluorophenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-chlorobenzyl)-4-[4-(4-fluorobenzyl)-1-piperazinyl]-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): 3.4936287
• LogD (pH = 7.4): 4.9020824
• Log P: 5.0679555
• 摩尔折射率: 128.9366 cm^3
• 极化性: 47.834652 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: 5.62
• LOG S: -5.2
• 极化表面积: 43.86 Å^2
• 可自由旋转的化学键: 5