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

• ChemBase编号: 746699
• 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(OCC)cccc2)CC1)Cc1cc(F)ccc1
• Canonical SMILES: CCOc1ccccc1CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1cccc(c1)F
• InChI: InChI=1S/C28H28FN3O3/c1-2-35-25-12-4-3-8-21(25)19-30-13-15-31(16-14-30)24-11-6-10-23-26(24)28(34)32(27(23)33)18-20-7-5-9-22(29)17-20/h3-12,17H,2,13-16,18-19H2,1H3
• InChIKey: LXGCPZKLVXTVIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-[(3-fluorophenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(2-ethoxyphenyl)methyl]piperazin-1-yl}-2-[(3-fluorophenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(2-ethoxybenzyl)-1-piperazinyl]-2-(3-fluorobenzyl)-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): 2.9744446
• LogD (pH = 7.4): 4.4559183
• Log P: 4.6630473
• 摩尔折射率: 135.3436 cm^3
• 极化性: 50.31302 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: 5.35
• LOG S: -5.29
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5