3-{5-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

• ChemBase编号: 575364
• 分子式: C15H15N7O2
• 平均质量: 325.3253
• 单一同位素质量: 325.12872276
• SMILES: n1c(noc1C1CN(C(=O)c2[nH]nnc2)CCC1)c1cnccc1
• Canonical SMILES: O=C(c1cnn[nH]1)N1CCCC(C1)c1onc(n1)c1cccnc1
• InChI: InChI=1S/C15H15N7O2/c23-15(12-8-17-21-19-12)22-6-2-4-11(9-22)14-18-13(20-24-14)10-3-1-5-16-7-10/h1,3,5,7-8,11H,2,4,6,9H2,(H,17,19,21)
• InChIKey: YKYUKEPHYOJOER-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-{5-[1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 6.1333914
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.32140288
• LogD (pH = 7.4): -0.6933204
• Log P: 0.41545206
• 摩尔折射率: 96.8049 cm^3
• 极化性: 31.751934 Å^3
• 极化表面积: 113.69 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: 7
• 质子供体: 1
• Log P: -0.03
• LOG S: -2.86
• 极化表面积: 113.69 Å^2
• 可自由旋转的化学键: 3