1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one

• ChemBase编号: 595828
• 分子式: C16H31N3O2
• 平均质量: 297.43624
• 单一同位素质量: 297.24162725
• SMILES: N1(C(=O)C)CCC(N(CC2CN(CCC2)CCO)C)CC1
• Canonical SMILES: OCCN1CCCC(C1)CN(C1CCN(CC1)C(=O)C)C
• InChI: InChI=1S/C16H31N3O2/c1-14(21)19-8-5-16(6-9-19)17(2)12-15-4-3-7-18(13-15)10-11-20/h15-16,20H,3-13H2,1-2H3
• InChIKey: BAXPOTXNADESQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(2-hydroxyethyl)piperidin-3-yl]methyl}(methyl)amino)piperidin-1-yl]ethanone
• 别名: 2-(3-{[(1-acetylpiperidin-4-yl)(methyl)amino]methyl}piperidin-1-yl)ethanol

理论计算性质

JChem

• Acid pKa: 15.593243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -6.1540656
• LogD (pH = 7.4): -3.9825566
• Log P: -0.71726847
• 摩尔折射率: 86.173 cm^3
• 极化性: 33.62167 Å^3
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -1.35
• LOG S: -1.52
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 5