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

• ChemBase编号: 194522
• 分子式: C18H24N2O2
• 平均质量: 300.39536
• 单一同位素质量: 300.18377802
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OC(=O)C)(C)C
• Canonical SMILES: CC(=O)OC(C#CCN1CCCCC1c1cccnc1)(C)C
• InChI: InChI=1S/C18H24N2O2/c1-15(21)22-18(2,3)10-7-13-20-12-5-4-9-17(20)16-8-6-11-19-14-16/h6,8,11,14,17H,4-5,9,12-13H2,1-3H3
• InChIKey: GNWAMRKWTSNQHE-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164250432
• PubChem CID: 3815771

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.35840622
• LogD (pH = 7.4): 2.0606618
• Log P: 2.5291224
• 摩尔折射率: 87.3202 cm^3
• 极化性: 33.830597 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