3-({5-[2-(pyridin-3-yl)piperidin-1-yl]pent-3-yn-1-yl}oxy)propanenitrile

• ChemBase编号: 206360
• 分子式: C18H23N3O
• 平均质量: 297.39472
• 单一同位素质量: 297.18411237
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CCCOCCC#N
• Canonical SMILES: N#CCCOCCC#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C18H23N3O/c19-10-7-15-22-14-5-1-3-12-21-13-4-2-9-18(21)17-8-6-11-20-16-17/h6,8,11,16,18H,2,4-5,7,9,12-15H2
• InChIKey: WFOPXJCHESDCGB-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164262270
• PubChem CID: 3725824

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.10700239
• LogD (pH = 7.4): 1.6045363
• Log P: 2.095578
• 摩尔折射率: 88.3812 cm^3
• 极化性: 33.60144 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