3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl acetate

• ChemBase编号: 211862
• 分子式: C20H28N2O2
• 平均质量: 328.44852
• 单一同位素质量: 328.21507815
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OC(=O)C)(CC)CC
• Canonical SMILES: CCC(OC(=O)C)(C#CCN1CCCCC1c1cccnc1)CC
• InChI: InChI=1S/C20H28N2O2/c1-4-20(5-2,24-17(3)23)12-9-15-22-14-7-6-11-19(22)18-10-8-13-21-16-18/h8,10,13,16,19H,4-7,11,14-15H2,1-3H3
• InChIKey: BRAPCPOGOWCNNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl acetate
• IUPAC传统名: 3-ethyl-6-[2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl acetate

登记号

• PubChem SID: 164267772
• PubChem CID: 4839286

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.5253578
• LogD (pH = 7.4): 3.1858518
• Log P: 3.5741673
• 摩尔折射率: 96.3682 cm^3
• 极化性: 37.516624 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 8
• 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