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

• ChemBase编号: 217942
• 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#CC1(O)CCCC1
• Canonical SMILES: OC1(CCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H24N2O/c21-18(9-2-3-10-18)11-6-14-20-13-4-1-8-17(20)16-7-5-12-19-15-16/h5,7,12,15,17,21H,1-4,8-10,13-14H2
• InChIKey: MQNVBNMTCBVWDQ-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}cyclopentan-1-ol
• IUPAC传统名: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclopentan-1-ol

登记号

• PubChem SID: 164273852
• PubChem CID: 5303656

理论计算性质

• Acid pKa: 13.235465
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.87773585
• LogD (pH = 7.4): 2.418661
• Log P: 2.6693158
• 摩尔折射率: 85.4145 cm^3
• 极化性: 32.965416 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