1-(5-ethyl-1,3,4-oxadiazol-2-yl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine

• ChemBase编号: 399803
• 分子式: C15H18N6O
• 平均质量: 298.34302
• 单一同位素质量: 298.15420923
• SMILES: c1(n2c(nn1)cccc2)C1CN(c2oc(nn2)CC)CCC1
• Canonical SMILES: CCc1nnc(o1)N1CCCC(C1)c1nnc2n1cccc2
• InChI: InChI=1S/C15H18N6O/c1-2-13-17-19-15(22-13)20-8-5-6-11(10-20)14-18-16-12-7-3-4-9-21(12)14/h3-4,7,9,11H,2,5-6,8,10H2,1H3
• InChIKey: DYRIUMJUCYGPHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-3-{[1,2,4]triazolo[4,3-a]pyridin-3-yl}piperidine
• 别名: 3-[1-(5-ethyl-1,3,4-oxadiazol-2-yl)piperidin-3-yl][1,2,4]triazolo[4,3-a]pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9443729
• LogD (pH = 7.4): 0.945097
• Log P: 0.94510627
• 摩尔折射率: 86.1306 cm^3
• 极化性: 30.291681 Å^3
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.11
• LOG S: -3.69
• 极化表面积: 72.35 Å^2
• 可自由旋转的化学键: 3