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

• ChemBase编号: 760053
• 分子式: C28H29N3O3
• 平均质量: 455.54816
• 单一同位素质量: 455.2208918
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2c(C)cccc2)CC1)Cc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C28H29N3O3/c1-20-6-3-4-7-22(20)19-29-14-16-30(17-15-29)25-9-5-8-24-26(25)28(33)31(27(24)32)18-21-10-12-23(34-2)13-11-21/h3-13H,14-19H2,1-2H3
• InChIKey: DXZUGDBCECHHGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(4-methoxyphenyl)methyl]-4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 2-[(4-methoxyphenyl)methyl]-4-{4-[(2-methylphenyl)methyl]piperazin-1-yl}isoindole-1,3-dione
• 别名: 2-(4-methoxybenzyl)-4-[4-(2-methylbenzyl)-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): 2.2128317
• LogD (pH = 7.4): 3.9766338
• Log P: 4.676959
• 摩尔折射率: 135.4198 cm^3
• 极化性: 50.5794 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 5.13
• LOG S: -4.62
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5