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

• ChemBase编号: 340616
• 分子式: C27H25ClFN3O3
• 平均质量: 493.9571032
• 单一同位素质量: 493.15684758
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2Cl)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C27H25ClFN3O3/c1-35-19-10-8-18(9-11-19)16-32-26(33)20-4-2-7-24(25(20)27(32)34)31-14-12-30(13-15-31)17-21-22(28)5-3-6-23(21)29/h2-11H,12-17H2,1H3
• InChIKey: CJOQEAAJHMFNFX-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-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-chloro-6-fluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-chloro-6-fluorobenzyl)-1-piperazinyl]-2-(4-methoxybenzyl)-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.1867623
• LogD (pH = 7.4): 4.8874063
• Log P: 4.910284
• 摩尔折射率: 135.3998 cm^3
• 极化性: 50.374454 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.54
• LOG S: -4.94
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5