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

• ChemBase编号: 357364
• 分子式: C16H18N6O
• 平均质量: 310.35372
• 单一同位素质量: 310.15420923
• SMILES: n1c(onc1C)c1cnc(N2CC(c3ncc[nH]3)CCC2)cc1
• Canonical SMILES: Cc1noc(n1)c1ccc(nc1)N1CCCC(C1)c1ncc[nH]1
• InChI: InChI=1S/C16H18N6O/c1-11-20-16(23-21-11)12-4-5-14(19-9-12)22-8-2-3-13(10-22)15-17-6-7-18-15/h4-7,9,13H,2-3,8,10H2,1H3,(H,17,18)
• InChIKey: MJWFFTUISLNMQS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.472276
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2379217
• LogD (pH = 7.4): 2.2092946
• Log P: 2.3680534
• 摩尔折射率: 98.023 cm^3
• 极化性: 32.541016 Å^3
• 极化表面积: 83.73 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: 5
• 质子供体: 1
• Log P: 1.24
• LOG S: -2.52
• 极化表面积: 83.73 Å^2
• 可自由旋转的化学键: 3