2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

• ChemBase编号: 186911
• 分子式: C16H22N2O
• 平均质量: 258.35868
• 单一同位素质量: 258.17321333
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(C)C
• Canonical SMILES: CC(C#CCN1CCCCC1c1cccnc1)(O)C
• InChI: InChI=1S/C16H22N2O/c1-16(2,19)9-6-12-18-11-4-3-8-15(18)14-7-5-10-17-13-14/h5,7,10,13,15,19H,3-4,8,11-12H2,1-2H3
• InChIKey: PQTFYRDCILTAGW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol
• IUPAC传统名: 2-methyl-5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-2-ol

登记号

• PubChem SID: 164242821
• PubChem CID: 4209166

理论计算性质

• Acid pKa: 13.825073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.15922374
• LogD (pH = 7.4): 1.7691106
• Log P: 2.087997
• 摩尔折射率: 78.1687 cm^3
• 极化性: 30.010532 Å^3
• 极化表面积: 36.36 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Conformers
• 分类: Rare Derivatives of Natural Compounds