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

• ChemBase编号: 371634
• 分子式: C23H36N2O3
• 平均质量: 388.54354
• 单一同位素质量: 388.27259302
• SMILES: N1(CC(COc2ccc(cc2)CNCC(O)(CC=C)CC=C)O)CCCCC1
• Canonical SMILES: C=CCC(CC=C)(CNCc1ccc(cc1)OCC(CN1CCCCC1)O)O
• InChI: InChI=1S/C23H36N2O3/c1-3-12-23(27,13-4-2)19-24-16-20-8-10-22(11-9-20)28-18-21(26)17-25-14-6-5-7-15-25/h3-4,8-11,21,24,26-27H,1-2,5-7,12-19H2
• InChIKey: TVFLOQAQDOKMFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.870587
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.3294284
• LogD (pH = 7.4): -0.57763696
• Log P: 2.945855
• 摩尔折射率: 115.5803 cm^3
• 极化性: 45.40137 Å^3
• 极化表面积: 64.96 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: 5
• 质子供体: 3
• Log P: 3.17
• LOG S: -2.58
• 极化表面积: 64.96 Å^2
• 可自由旋转的化学键: 13