2-[3-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide

• ChemBase编号: 401211
• 分子式: C16H18N6O2
• 平均质量: 326.35312
• 单一同位素质量: 326.14912385
• SMILES: c1(c2nc(on2)C2CN(CC(=O)N)CCC2)nc2n(c1)cccc2
• Canonical SMILES: NC(=O)CN1CCCC(C1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C16H18N6O2/c17-13(23)10-21-6-3-4-11(8-21)16-19-15(20-24-16)12-9-22-7-2-1-5-14(22)18-12/h1-2,5,7,9,11H,3-4,6,8,10H2,(H2,17,23)
• InChIKey: HRRVUSVETORYMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[3-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• IUPAC传统名: 2-[3-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)piperidin-1-yl]acetamide
• 别名: 2-[3-(3-imidazo[1,2-a]pyridin-2-yl-1,2,4-oxadiazol-5-yl)-1-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.526868
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.68672216
• LogD (pH = 7.4): 0.8211626
• Log P: 1.014773
• 摩尔折射率: 99.5114 cm^3
• 极化性: 33.53598 Å^3
• 极化表面积: 102.55 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: 1.32
• LOG S: -2.71
• 极化表面积: 102.55 Å^2
• 可自由旋转的化学键: 4