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

• ChemBase编号: 212036
• 分子式: C18H26N2O
• 平均质量: 286.41184
• 单一同位素质量: 286.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CC)CC
• Canonical SMILES: CCC(C#CCN1CCCCC1c1cccnc1)(CC)O
• InChI: InChI=1S/C18H26N2O/c1-3-18(21,4-2)11-8-14-20-13-6-5-10-17(20)16-9-7-12-19-15-16/h7,9,12,15,17,21H,3-6,10,13-14H2,1-2H3
• InChIKey: PPSRHNPMNUEENB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164267946
• PubChem CID: 4839663

理论计算性质

• Acid pKa: 13.253539
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3414091
• LogD (pH = 7.4): 2.882363
• Log P: 3.1330419
• 摩尔折射率: 87.2167 cm^3
• 极化性: 33.700214 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 6
• 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