4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile

• ChemBase编号: 84189
• 分子式: C13H17N3
• 平均质量: 215.29418
• 单一同位素质量: 215.14224756
• SMILES: n1c(c(c(cc1C)C)C#N)N1CCCCC1
• Canonical SMILES: N#Cc1c(C)cc(nc1N1CCCCC1)C
• InChI: InChI=1S/C13H17N3/c1-10-8-11(2)15-13(12(10)9-14)16-6-4-3-5-7-16/h8H,3-7H2,1-2H3
• InChIKey: OLHKLHAYGDRNHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile
• IUPAC传统名: 4,6-dimethyl-2-(piperidin-1-yl)pyridine-3-carbonitrile
• 别名: 4,6-dimethyl-2-piperidinonicotinonitrile

登记号

• MDL号: MFCD00124686
• PubChem SID: 162071305
• PubChem CID: 2781617

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.763187
• LogD (pH = 7.4): 2.8087153
• Log P: 2.8093286
• 摩尔折射率: 66.1395 cm^3
• 极化性: 24.409878 Å^3
• 极化表面积: 39.92 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true