3-({3-methyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl}oxy)propanenitrile

• ChemBase编号: 204707
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1([C@H](c2cnccc2)CCCC1)CC#CC(OCCC#N)(CC)C
• Canonical SMILES: N#CCCOC(C#CCN1CCCC[C@H]1c1cccnc1)(CC)C
• InChI: InChI=1S/C20H27N3O/c1-3-20(2,24-16-8-12-21)11-7-15-23-14-5-4-10-19(23)18-9-6-13-22-17-18/h6,9,13,17,19H,3-5,8,10,14-16H2,1-2H3/t19-,20?/m0/s1
• InChIKey: KBFGKQRTONEQHI-XJDOXCRVSA-N

名称和登记号

名称

• IUPAC标准名: 3-({3-methyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl}oxy)propanenitrile
• IUPAC传统名: 3-({3-methyl-6-[(2S)-2-(pyridin-3-yl)piperidin-1-yl]hex-4-yn-3-yl}oxy)propanenitrile

登记号

• PubChem SID: 164260617
• PubChem CID: 16401194

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.9465405
• LogD (pH = 7.4): 2.6186416
• Log P: 3.0265908
• 摩尔折射率: 97.2072 cm^3
• 极化性: 37.288334 Å^3
• 极化表面积: 49.15 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