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

• ChemBase编号: 426023
• 分子式: C13H20N6O
• 平均质量: 276.3375
• 单一同位素质量: 276.16985929
• SMILES: n1c(noc1C)C1CCN(Cc2ncnn2CC)CC1
• Canonical SMILES: CCn1ncnc1CN1CCC(CC1)c1noc(n1)C
• InChI: InChI=1S/C13H20N6O/c1-3-19-12(14-9-15-19)8-18-6-4-11(5-7-18)13-16-10(2)20-17-13/h9,11H,3-8H2,1-2H3
• InChIKey: AAKCPTFMCYYURW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.05883497
• LogD (pH = 7.4): 0.7640222
• Log P: 0.796542
• 摩尔折射率: 88.2312 cm^3
• 极化性: 28.136719 Å^3
• 极化表面积: 72.87 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: 6
• 质子供体: 0
• Log P: 0.21
• LOG S: -1.7
• 极化表面积: 72.87 Å^2
• 可自由旋转的化学键: 4