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

• ChemBase编号: 573572
• 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(C(=O)Cc2cc(F)ccc2)CC1)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(cccc1OC)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)C(=O)Cc1cccc(c1)F
• InChI: InChI=1S/C29H28FN3O5/c1-37-24-11-4-7-20(27(24)38-2)18-33-28(35)22-9-5-10-23(26(22)29(33)36)31-12-14-32(15-13-31)25(34)17-19-6-3-8-21(30)16-19/h3-11,16H,12-15,17-18H2,1-2H3
• InChIKey: MOSHNFALBVIKLZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(2,3-dimethoxyphenyl)methyl]-4-{4-[2-(3-fluorophenyl)acetyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(2,3-dimethoxybenzyl)-4-{4-[(3-fluorophenyl)acetyl]-1-piperazinyl}-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): 3.4853282
• LogD (pH = 7.4): 3.4853292
• Log P: 3.4853292
• 摩尔折射率: 141.4387 cm^3
• 极化性: 52.567215 Å^3
• 极化表面积: 79.39 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: 5
• 质子供体: 0
• Log P: 3.14
• LOG S: -5.7
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 5