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

• ChemBase编号: 634542
• 分子式: C29H30FN3O3
• 平均质量: 487.5652032
• 单一同位素质量: 487.22712006
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2ccc(cc2)OCC)CC1)CCc1cc(F)ccc1
• Canonical SMILES: CCOc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)CCc1cccc(c1)F
• InChI: InChI=1S/C29H30FN3O3/c1-2-36-24-11-9-22(10-12-24)20-31-15-17-32(18-16-31)26-8-4-7-25-27(26)29(35)33(28(25)34)14-13-21-5-3-6-23(30)19-21/h3-12,19H,2,13-18,20H2,1H3
• InChIKey: ODILLJKTKCUNQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(3-fluorophenyl)ethyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-ethoxyphenyl)methyl]piperazin-1-yl}-2-[2-(3-fluorophenyl)ethyl]isoindole-1,3-dione
• 别名: 4-[4-(4-ethoxybenzyl)-1-piperazinyl]-2-[2-(3-fluorophenyl)ethyl]-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): 3.068862
• LogD (pH = 7.4): 4.656917
• Log P: 4.951709
• 摩尔折射率: 140.0986 cm^3
• 极化性: 52.15414 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.68
• LOG S: -5.83
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6