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

• ChemBase编号: 718249
• 分子式: C28H28FN3O3
• 平均质量: 473.5386232
• 单一同位素质量: 473.21146999
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(OC)cccc2)CC1)CCc1c(F)cccc1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F
• InChI: InChI=1S/C28H28FN3O3/c1-35-25-12-5-3-8-21(25)19-30-15-17-31(18-16-30)24-11-6-9-22-26(24)28(34)32(27(22)33)14-13-20-7-2-4-10-23(20)29/h2-12H,13-19H2,1H3
• InChIKey: FHAVGSZRZGCWOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(2-methoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(2-fluorophenyl)ethyl]-4-[4-(2-methoxybenzyl)-1-piperazinyl]-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): 2.8555276
• LogD (pH = 7.4): 4.3670616
• Log P: 4.5949006
• 摩尔折射率: 135.35 cm^3
• 极化性: 50.31529 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.15
• LOG S: -5.12
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6