8-methoxy-4,8-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]non-2-yn-4-ol

• ChemBase编号: 211678
• 分子式: C22H34N2O2
• 平均质量: 358.51756
• 单一同位素质量: 358.26202834
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(O)(CCCC(OC)(C)C)C
• Canonical SMILES: COC(CCCC(C#CCN1CCCCC1c1cccnc1)(O)C)(C)C
• InChI: InChI=1S/C22H34N2O2/c1-21(2,26-4)12-8-13-22(3,25)14-9-17-24-16-6-5-11-20(24)19-10-7-15-23-18-19/h7,10,15,18,20,25H,5-6,8,11-13,16-17H2,1-4H3
• InChIKey: UBZDIWVELVGWPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-methoxy-4,8-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]non-2-yn-4-ol
• IUPAC传统名: 8-methoxy-4,8-dimethyl-1-[2-(pyridin-3-yl)piperidin-1-yl]non-2-yn-4-ol

登记号

• PubChem SID: 164267588
• PubChem CID: 4838866

理论计算性质

• Acid pKa: 13.501972
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5469567
• LogD (pH = 7.4): 3.1218867
• Log P: 3.4032564
• 摩尔折射率: 107.6316 cm^3
• 极化性: 41.75263 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 9
• 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