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

• ChemBase编号: 736132
• 分子式: C30H32FN3O4
• 平均质量: 517.5911832
• 单一同位素质量: 517.23768474
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(cc2)OC)OCC)CC1)CCc1c(F)cccc1
• Canonical SMILES: CCOc1cc(ccc1OC)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1ccccc1F
• InChI: InChI=1S/C30H32FN3O4/c1-3-38-27-19-21(11-12-26(27)37-2)20-32-15-17-33(18-16-32)25-10-6-8-23-28(25)30(36)34(29(23)35)14-13-22-7-4-5-9-24(22)31/h4-12,19H,3,13-18,20H2,1-2H3
• InChIKey: VUIXRJGPCXZNIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(2-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3-ethoxy-4-methoxyphenyl)methyl]piperazin-1-yl}-2-[2-(2-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(3-ethoxy-4-methoxybenzyl)-1-piperazinyl]-2-[2-(2-fluorophenyl)ethyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.2162638
• LogD (pH = 7.4): 4.627024
• Log P: 4.7940373
• 摩尔折射率: 146.5618 cm^3
• 极化性: 54.68362 Å^3
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.42
• LOG S: -5.57
• 极化表面积: 62.32 Å^2
• 可自由旋转的化学键: 6