5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate

• ChemBase编号: 194033
• 分子式: C17H22N2O2
• 平均质量: 286.36878
• 单一同位素质量: 286.16812795
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCOC(=O)C
• Canonical SMILES: CC(=O)OCCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H22N2O2/c1-15(20)21-13-6-2-4-11-19-12-5-3-9-17(19)16-8-7-10-18-14-16/h7-8,10,14,17H,3,5-6,9,11-13H2,1H3
• InChIKey: SDVHQAJDMWWMRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate
• IUPAC传统名: 5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl acetate

登记号

• PubChem SID: 164249943
• PubChem CID: 3831303

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.08189378
• LogD (pH = 7.4): 1.6296295
• Log P: 2.120632
• 摩尔折射率: 83.0182 cm^3
• 极化性: 31.98821 Å^3
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 7
• 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