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

• ChemBase编号: 193019
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC1(OCCC#N)CCCCC1
• Canonical SMILES: N#CCCOC1(CCCCC1)C#CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C22H29N3O/c23-14-8-18-26-22(11-3-1-4-12-22)13-7-17-25-16-5-2-10-21(25)20-9-6-15-24-19-20/h6,9,15,19,21H,1-5,8,10-12,16-18H2
• InChIKey: LVBPXZOJHUJMGA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164248929
• PubChem CID: 3671133

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.507102
• LogD (pH = 7.4): 3.1574562
• Log P: 3.529956
• 摩尔折射率: 104.53 cm^3
• 极化性: 40.24337 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