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

• ChemBase编号: 211239
• 分子式: C18H24N2O
• 平均质量: 284.39596
• 单一同位素质量: 284.1888634
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(C(=C)C)(O)C
• Canonical SMILES: CC(=C)C(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C18H24N2O/c1-15(2)18(3,21)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17,21H,1,4-5,9,12-13H2,2-3H3
• InChIKey: ABKDBHRAGTZDQX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267149
• PubChem CID: 4837905

理论计算性质

• Acid pKa: 12.925256
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87212664
• LogD (pH = 7.4): 2.4354706
• Log P: 2.7058
• 摩尔折射率: 86.8648 cm^3
• 极化性: 33.46326 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