3-({4-[2-(pyridin-3-yl)piperidin-1-yl]but-2-yn-1-yl}oxy)propanenitrile

• ChemBase编号: 190838
• 分子式: C17H21N3O
• 平均质量: 283.36814
• 单一同位素质量: 283.16846231
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCOCCC#N
• Canonical SMILES: N#CCCOCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C17H21N3O/c18-9-6-14-21-13-4-3-12-20-11-2-1-8-17(20)16-7-5-10-19-15-16/h5,7,10,15,17H,1-2,6,8,11-14H2
• InChIKey: IHCHCZPQZATNJV-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246748
• PubChem CID: 5226096

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.30260634
• LogD (pH = 7.4): 1.3797936
• Log P: 1.8069167
• 摩尔折射率: 83.6262 cm^3
• 极化性: 31.75856 Å^3
• 极化表面积: 49.15 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