2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile

• ChemBase编号: 417102
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(oc(nn1)CC)NC1CCN(c2c(C#N)cccn2)CC1
• Canonical SMILES: CCc1nnc(o1)NC1CCN(CC1)c1ncccc1C#N
• InChI: InChI=1S/C15H18N6O/c1-2-13-19-20-15(22-13)18-12-5-8-21(9-6-12)14-11(10-16)4-3-7-17-14/h3-4,7,12H,2,5-6,8-9H2,1H3,(H,18,20)
• InChIKey: UYYHXRAQACIAQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• IUPAC传统名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]piperidin-1-yl}pyridine-3-carbonitrile
• 别名: 2-{4-[(5-ethyl-1,3,4-oxadiazol-2-yl)amino]piperidin-1-yl}nicotinonitrile

理论计算性质

JChem

• Acid pKa: 11.422234
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.0851889
• LogD (pH = 7.4): 1.0860709
• Log P: 1.0861219
• 摩尔折射率: 85.5461 cm^3
• 极化性: 30.366524 Å^3
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.22
• LOG S: -3.22
• 极化表面积: 90.87 Å^2
• 可自由旋转的化学键: 4