2-(3-methoxypropyl)-4-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase编号: 324519
• 分子式: C26H33N3O3
• 平均质量: 435.55852
• 单一同位素质量: 435.25219193
• SMILES: C1(=O)c2c(C(=O)N1CCCOC)cccc2N1CCN(Cc2ccc(cc2)C(C)C)CC1
• Canonical SMILES: COCCCN1C(=O)c2c(C1=O)c(ccc2)N1CCN(CC1)Cc1ccc(cc1)C(C)C
• InChI: InChI=1S/C26H33N3O3/c1-19(2)21-10-8-20(9-11-21)18-27-13-15-28(16-14-27)23-7-4-6-22-24(23)26(31)29(25(22)30)12-5-17-32-3/h4,6-11,19H,5,12-18H2,1-3H3
• InChIKey: VJIZFGVIBDSFIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-methoxypropyl)-4-(4-{[4-(propan-2-yl)phenyl]methyl}piperazin-1-yl)-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC传统名: 4-{4-[(4-isopropylphenyl)methyl]piperazin-1-yl}-2-(3-methoxypropyl)isoindole-1,3-dione
• 别名: 4-[4-(4-isopropylbenzyl)-1-piperazinyl]-2-(3-methoxypropyl)-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): 1.6555661
• LogD (pH = 7.4): 3.366086
• Log P: 3.854729
• 摩尔折射率: 129.4025 cm^3
• 极化性: 48.36725 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.5
• LOG S: -4.47
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 6