1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol

• ChemBase编号: 193394
• 分子式: C19H26N2O
• 平均质量: 298.42254
• 单一同位素质量: 298.20451346
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(O)CCCCC1
• Canonical SMILES: OC1(CCCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H26N2O/c22-19(10-3-1-4-11-19)12-7-15-21-14-5-2-9-18(21)17-8-6-13-20-16-17/h6,8,13,16,18,22H,1-5,9-11,14-15H2
• InChIKey: LAPSZKYJGURCAU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol
• IUPAC传统名: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexan-1-ol

登记号

• PubChem SID: 164249304
• PubChem CID: 3579258

理论计算性质

• Acid pKa: 13.235471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3223045
• LogD (pH = 7.4): 2.8632298
• Log P: 3.1138847
• 摩尔折射率: 90.0155 cm^3
• 极化性: 34.81004 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

• 分类: Derivatives & analogs of Natural Compounds