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

• ChemBase编号: 323559
• 分子式: C12H16N6O2
• 平均质量: 276.29444
• 单一同位素质量: 276.13347378
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)[nH]nnc1
• Canonical SMILES: Cc1onc(n1)CC1CCN(CC1)C(=O)c1cnn[nH]1
• InChI: InChI=1S/C12H16N6O2/c1-8-14-11(16-20-8)6-9-2-4-18(5-3-9)12(19)10-7-13-17-15-10/h7,9H,2-6H2,1H3,(H,13,15,17)
• InChIKey: VRRTYDPRJQRTSO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 6.132542
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.23669797
• LogD (pH = 7.4): -1.2568536
• Log P: -0.14855157
• 摩尔折射率: 72.9042 cm^3
• 极化性: 25.96377 Å^3
• 极化表面积: 100.8 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: 6
• 质子供体: 1
• Log P: -1.24
• LOG S: -1.47
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3