2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 680479
• 分子式: C29H28FN3O5
• 平均质量: 517.5481232
• 单一同位素质量: 517.20129923
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc3c(c(c2)OC)OCO3)CC1)CCc1c(F)cccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)CCc2ccccc2F)cc2c1OCO2
• InChI: InChI=1S/C29H28FN3O5/c1-36-24-15-19(16-25-27(24)38-18-37-25)17-31-11-13-32(14-12-31)23-8-4-6-21-26(23)29(35)33(28(21)34)10-9-20-5-2-3-7-22(20)30/h2-8,15-16H,9-14,17-18H2,1H3
• InChIKey: FQSOAVQOSYPJIY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-[2-(2-fluorophenyl)ethyl]-4-{4-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-piperazinyl}-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.917879
• LogD (pH = 7.4): 4.124655
• Log P: 4.218134
• 摩尔折射率: 141.1169 cm^3
• 极化性: 52.823853 Å^3
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 4.78
• LOG S: -4.36
• 极化表面积: 71.55 Å^2
• 可自由旋转的化学键: 6