4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 548668
• 分子式: C32H36N4O4
• 平均质量: 540.65264
• 单一同位素质量: 540.27365565
• SMILES: N1(C(=O)c2c(C1=O)cccc2N1CCN(Cc2cc(cc(c2)OC)OC)CC1)Cc1cc2c(N(CCC2)C)cc1
• Canonical SMILES: COc1cc(CN2CCN(CC2)c2cccc3c2C(=O)N(C3=O)Cc2ccc3c(c2)CCCN3C)cc(c1)OC
• InChI: InChI=1S/C32H36N4O4/c1-33-11-5-6-24-16-22(9-10-28(24)33)21-36-31(37)27-7-4-8-29(30(27)32(36)38)35-14-12-34(13-15-35)20-23-17-25(39-2)19-26(18-23)40-3/h4,7-10,16-19H,5-6,11-15,20-21H2,1-3H3
• InChIKey: DGYZGFCTDQJNJH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-methyl-1,2,3,4-tetrahydroquinolin-6-yl)methyl]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(3,5-dimethoxyphenyl)methyl]piperazin-1-yl}-2-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]isoindole-1,3-dione
• 别名: 4-[4-(3,5-dimethoxybenzyl)-1-piperazinyl]-2-[(1-methyl-1,2,3,4-tetrahydro-6-quinolinyl)methyl]-1H-isoindole-1,3(2H)-dione

理论计算性质

JChem

• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 2.9361658
• LogD (pH = 7.4): 4.4334245
• Log P: 4.598367
• 摩尔折射率: 159.181 cm^3
• 极化性: 59.030556 Å^3
• 极化表面积: 65.56 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: 5.6
• LOG S: -5.55
• 极化表面积: 65.56 Å^2
• 可自由旋转的化学键: 5