3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol

• ChemBase编号: 694289
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(Cc2c(OCCN3CCN(CC3)C)cccc2)CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)Cc1ccccc1OCCN1CCN(CC1)C
• InChI: InChI=1S/C20H33N3O3/c1-21-9-11-22(12-10-21)13-14-26-19-6-3-2-5-18(19)15-23-8-4-7-20(25,16-23)17-24/h2-3,5-6,24-25H,4,7-17H2,1H3
• InChIKey: YHCOWDNWIWKKLH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• IUPAC传统名: 3-(hydroxymethyl)-1-({2-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl}methyl)piperidin-3-ol
• 别名: 3-(hydroxymethyl)-1-{2-[2-(4-methylpiperazin-1-yl)ethoxy]benzyl}piperidin-3-ol

理论计算性质

JChem

• Acid pKa: 13.575178
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.533438
• LogD (pH = 7.4): -0.99042207
• Log P: 0.63186467
• 摩尔折射率: 104.8185 cm^3
• 极化性: 41.143833 Å^3
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: -0.3
• LOG S: -0.59
• 极化表面积: 59.41 Å^2
• 可自由旋转的化学键: 7