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

• ChemBase编号: 820826
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(noc1C1CN(Cc2ncc[nH]2)CCC1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)c1noc(n1)C1CCCN(C1)Cc1ncc[nH]1
• InChI: InChI=1S/C16H18N6O/c1-3-12(9-17-5-1)15-20-16(23-21-15)13-4-2-8-22(10-13)11-14-18-6-7-19-14/h1,3,5-7,9,13H,2,4,8,10-11H2,(H,18,19)
• InChIKey: GINBCRYTDBWPLE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{5-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• IUPAC传统名: 3-{5-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine
• 别名: 3-{5-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]-1,2,4-oxadiazol-3-yl}pyridine

理论计算性质

JChem

• Acid pKa: 12.618484
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.3454046
• LogD (pH = 7.4): 1.13749
• Log P: 1.4296376
• 摩尔折射率: 96.8357 cm^3
• 极化性: 33.00091 Å^3
• 极化表面积: 83.73 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: 1
• Log P: 0.37
• LOG S: -0.77
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 4