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

• ChemBase编号: 551813
• 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(Cc2ccc(cc2)CC)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: CCc1ccc(cc1)CN1CCN(CC1)c1cccc2c1C(=O)N(C2=O)Cc1ccc(cc1)OC
• InChI: InChI=1S/C29H31N3O3/c1-3-21-7-9-22(10-8-21)19-30-15-17-31(18-16-30)26-6-4-5-25-27(26)29(34)32(28(25)33)20-23-11-13-24(35-2)14-12-23/h4-14H,3,15-20H2,1-2H3
• InChIKey: VKCZRSPYVYPKKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(4-ethylphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-ethylphenyl)methyl]piperazin-1-yl}-2-[(4-methoxyphenyl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(4-ethylbenzyl)-1-piperazinyl]-2-(4-methoxybenzyl)-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): 2.9117353
• LogD (pH = 7.4): 4.625252
• Log P: 5.1215277
• 摩尔折射率: 140.0208 cm^3
• 极化性: 52.42112 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.71
• LOG S: -5.18
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5