1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine

• ChemBase编号: 635819
• 分子式: C11H16N6O
• 平均质量: 248.28434
• 单一同位素质量: 248.13855916
• SMILES: c1(oc(nn1)CC)N1CCC(n2cnnc2)CC1
• Canonical SMILES: CCc1nnc(o1)N1CCC(CC1)n1cnnc1
• InChI: InChI=1S/C11H16N6O/c1-2-10-14-15-11(18-10)16-5-3-9(4-6-16)17-7-12-13-8-17/h7-9H,2-6H2,1H3
• InChIKey: XOEHAPVTDBNBOP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine
• IUPAC传统名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(1,2,4-triazol-4-yl)piperidine
• 别名: 1-(5-ethyl-1,3,4-oxadiazol-2-yl)-4-(4H-1,2,4-triazol-4-yl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.4750453
• LogD (pH = 7.4): -0.47478646
• Log P: -0.47478315
• 摩尔折射率: 69.5418 cm^3
• 极化性: 24.196257 Å^3
• 极化表面积: 72.87 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: -0.74
• LOG S: -1.87
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 3