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

• ChemBase编号: 190871
• 分子式: C19H25N3O
• 平均质量: 311.4213
• 单一同位素质量: 311.19976244
• SMILES: N1(C(c2cnccc2)CCCC1)CC#CC(OCCC#N)(C)C
• Canonical SMILES: N#CCCOC(C#CCN1CCCCC1c1cccnc1)(C)C
• InChI: InChI=1S/C19H25N3O/c1-19(2,23-15-7-11-20)10-6-14-22-13-4-3-9-18(22)17-8-5-12-21-16-17/h5,8,12,16,18H,3-4,7,9,13-15H2,1-2H3
• InChIKey: SFMQKOYHBQZMFL-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• PubChem SID: 164246781
• PubChem CID: 3716960

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36015093
• LogD (pH = 7.4): 2.0540385
• Log P: 2.5040684
• 摩尔折射率: 92.6832 cm^3
• 极化性: 35.444717 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