3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

• ChemBase编号: 211603
• 分子式: C17H24N2O
• 平均质量: 272.38526
• 单一同位素质量: 272.1888634
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CC)C
• Canonical SMILES: CCC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C17H24N2O/c1-3-17(2,20)10-7-13-19-12-5-4-9-16(19)15-8-6-11-18-14-15/h6,8,11,14,16,20H,3-5,9,12-13H2,1-2H3
• InChIKey: PBBIQOCFTHAXMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol
• IUPAC传统名: 3-methyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-ol

登记号

• PubChem SID: 164267513
• PubChem CID: 4838707

理论计算性质

• Acid pKa: 13.511154
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7541928
• LogD (pH = 7.4): 2.3291366
• Log P: 2.6105194
• 摩尔折射率: 82.6927 cm^3
• 极化性: 31.855255 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds