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

• ChemBase编号: 331979
• 分子式: C27H26FN3O3
• 平均质量: 459.5120432
• 单一同位素质量: 459.19581993
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(F)cccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C27H26FN3O3/c1-34-21-11-9-19(10-12-21)17-31-26(32)22-6-4-8-24(25(22)27(31)33)30-15-13-29(14-16-30)18-20-5-2-3-7-23(20)28/h2-12H,13-18H2,1H3
• InChIKey: CQSNVVKVTSSOJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-fluorophenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-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): 2.902988
• LogD (pH = 7.4): 4.189516
• Log P: 4.3062396
• 摩尔折射率: 130.595 cm^3
• 极化性: 48.47417 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: 4.82
• LOG S: -4.42
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5