1-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol

• ChemBase编号: 853174
• 分子式: C23H39N3O3
• 平均质量: 405.57406
• 单一同位素质量: 405.29914212
• SMILES: N1(CC(COc2cc(CNCC3(O)CCCCC3)ccc2)O)CCN(CC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(COc1cccc(c1)CNCC1(O)CCCCC1)O
• InChI: InChI=1S/C23H39N3O3/c1-2-25-11-13-26(14-12-25)17-21(27)18-29-22-8-6-7-20(15-22)16-24-19-23(28)9-4-3-5-10-23/h6-8,15,21,24,27-28H,2-5,9-14,16-19H2,1H3
• InChIKey: BFRHSLCIAWABNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• IUPAC传统名: 1-{[({3-[3-(4-ethylpiperazin-1-yl)-2-hydroxypropoxy]phenyl}methyl)amino]methyl}cyclohexan-1-ol
• 别名: 1-[({3-[3-(4-ethyl-1-piperazinyl)-2-hydroxypropoxy]benzyl}amino)methyl]cyclohexanol

理论计算性质

JChem

• Acid pKa: 13.916205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -3.9040723
• LogD (pH = 7.4): -0.95998275
• Log P: 1.9990977
• 摩尔折射率: 117.7456 cm^3
• 极化性: 46.671707 Å^3
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: 1.76
• LOG S: -1.69
• 极化表面积: 68.2 Å^2
• 可自由旋转的化学键: 9