1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexyl acetate

• ChemBase编号: 194032
• 分子式: C21H28N2O2
• 平均质量: 340.45922
• 单一同位素质量: 340.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(OC(=O)C)CCCCC1
• Canonical SMILES: CC(=O)OC1(CCCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C21H28N2O2/c1-18(24)25-21(11-4-2-5-12-21)13-8-16-23-15-6-3-10-20(23)19-9-7-14-22-17-19/h7,9,14,17,20H,2-6,10-12,15-16H2,1H3
• InChIKey: WCUBXUJRFAEODR-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}cyclohexyl acetate
• IUPAC传统名: 1-{3-[2-(pyridin-3-yl)piperidin-1-yl]prop-1-yn-1-yl}cyclohexyl acetate

登记号

• PubChem SID: 164249942
• PubChem CID: 3831272

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.506252
• LogD (pH = 7.4): 3.1667264
• Log P: 3.55501
• 摩尔折射率: 99.167 cm^3
• 极化性: 38.628445 Å^3
• 极化表面积: 42.43 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