4-{[({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol

• ChemBase编号: 516186
• 分子式: C23H37N3O3
• 平均质量: 403.55818
• 单一同位素质量: 403.28349206
• SMILES: N1(CC(COc2ccc(cc2)CNCC(O)(CC=C)CC=C)O)CCN(CC1)C
• Canonical SMILES: C=CCC(CC=C)(CNCc1ccc(cc1)OCC(CN1CCN(CC1)C)O)O
• InChI: InChI=1S/C23H37N3O3/c1-4-10-23(28,11-5-2)19-24-16-20-6-8-22(9-7-20)29-18-21(27)17-26-14-12-25(3)13-15-26/h4-9,21,24,27-28H,1-2,10-19H2,3H3
• InChIKey: LLMXDSNEQYSTTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• IUPAC传统名: 4-{[({4-[2-hydroxy-3-(4-methylpiperazin-1-yl)propoxy]phenyl}methyl)amino]methyl}hepta-1,6-dien-4-ol
• 别名: 4-[({4-[2-hydroxy-3-(4-methyl-1-piperazinyl)propoxy]benzyl}amino)methyl]-1,6-heptadien-4-ol

理论计算性质

JChem

• Acid pKa: 13.8704605
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.8310077
• LogD (pH = 7.4): -0.9731259
• Log P: 1.9426084
• 摩尔折射率: 119.4884 cm^3
• 极化性: 46.92585 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.07
• LOG S: -1.17
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 13