2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 508637
• 分子式: C29H31N3O3
• 平均质量: 469.57474
• 单一同位素质量: 469.23654187
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(CC(c2ccccc2)C)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)cccc2N1CCN(CC1)CC(c1ccccc1)C
• InChI: InChI=1S/C29H31N3O3/c1-21(23-7-4-3-5-8-23)19-30-15-17-31(18-16-30)26-10-6-9-25-27(26)29(34)32(28(25)33)20-22-11-13-24(35-2)14-12-22/h3-14,21H,15-20H2,1-2H3
• InChIKey: UYVYBKREGSGBPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-[4-(2-phenylpropyl)piperazin-1-yl]isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-[4-(2-phenylpropyl)-1-piperazinyl]-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): 2.050901
• LogD (pH = 7.4): 3.8187547
• Log P: 4.8171716
• 摩尔折射率: 139.6052 cm^3
• 极化性: 52.424217 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.22
• LOG S: -5.14
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6