2-(4-methyl-1,2,5-oxadiazol-3-yl)-1-[4-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 540447
• 分子式: C13H18N6O2
• 平均质量: 290.32102
• 单一同位素质量: 290.14912385
• SMILES: n1c([nH]nc1C)C1CCN(C(=O)Cc2nonc2C)CC1
• Canonical SMILES: Cc1n[nH]c(n1)C1CCN(CC1)C(=O)Cc1nonc1C
• InChI: InChI=1S/C13H18N6O2/c1-8-11(18-21-17-8)7-12(20)19-5-3-10(4-6-19)13-14-9(2)15-16-13/h10H,3-7H2,1-2H3,(H,14,15,16)
• InChIKey: DDXPTPNEHXYUIA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.136827
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.23503074
• LogD (pH = 7.4): 0.22757247
• Log P: 0.23523879
• 摩尔折射率: 77.2941 cm^3
• 极化性: 27.975933 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: -0.78
• LOG S: -1.96
• 极化表面积: 100.8 Å^2
• 可自由旋转的化学键: 3