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

• ChemBase编号: 212429
• 分子式: C20H28N2O
• 平均质量: 312.44912
• 单一同位素质量: 312.22016353
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(O)CCCCCC1
• Canonical SMILES: OC1(CCCCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C20H28N2O/c23-20(11-4-1-2-5-12-20)13-8-16-22-15-6-3-10-19(22)18-9-7-14-21-17-18/h7,9,14,17,19,23H,1-6,10-12,15-16H2
• InChIKey: QIUQYYZJIZDBNU-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}cycloheptan-1-ol
• IUPAC传统名: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cycloheptan-1-ol

登记号

• PubChem SID: 164268339
• PubChem CID: 4964925

理论计算性质

• Acid pKa: 13.235471
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.7668732
• LogD (pH = 7.4): 3.3077984
• Log P: 3.5584533
• 摩尔折射率: 94.6165 cm^3
• 极化性: 36.654892 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