2-[(2-fluorophenyl)methyl]-4-{4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 764291
• 分子式: C28H28FN3O5
• 平均质量: 505.5374232
• 单一同位素质量: 505.20129923
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(c(c(c2)OC)O)OC)CC1)Cc1c(F)cccc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccccc2F)cc(c1O)OC
• InChI: InChI=1S/C28H28FN3O5/c1-36-23-14-18(15-24(37-2)26(23)33)16-30-10-12-31(13-11-30)22-9-5-7-20-25(22)28(35)32(27(20)34)17-19-6-3-4-8-21(19)29/h3-9,14-15,33H,10-13,16-17H2,1-2H3
• InChIKey: NPFOQGXMIPHMQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-fluorophenyl)methyl]-4-{4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2-fluorophenyl)methyl]-4-{4-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2-fluorobenzyl)-4-[4-(4-hydroxy-3,5-dimethoxybenzyl)-1-piperazinyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• Acid pKa: 9.323792
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 2.49884
• LogD (pH = 7.4): 3.7364807
• Log P: 3.845003
• 摩尔折射率: 139.0391 cm^3
• 极化性: 51.63915 Å^3
• 极化表面积: 82.55 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: 1
• Log P: 3.86
• LOG S: -4.76
• 极化表面积: 82.55 Å^2
• 可自由旋转的化学键: 5