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

• ChemBase编号: 553414
• 分子式: C17H19N5O2
• 平均质量: 325.36506
• 单一同位素质量: 325.15387487
• SMILES: c1(c2nc(on2)C2CN(C(=O)CC)CCC2)nc2n(c1)cccc2
• Canonical SMILES: CCC(=O)N1CCCC(C1)c1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H19N5O2/c1-2-15(23)22-9-5-6-12(10-22)17-19-16(20-24-17)13-11-21-8-4-3-7-14(21)18-13/h3-4,7-8,11-12H,2,5-6,9-10H2,1H3
• InChIKey: UWAIMCDOAQTLIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.19533
• LogD (pH = 7.4): 2.243896
• Log P: 2.244553
• 摩尔折射率: 100.5027 cm^3
• 极化性: 33.91938 Å^3
• 极化表面积: 76.53 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: 0
• Log P: 2.4
• LOG S: -3.62
• 极化表面积: 76.53 Å^2
• 可自由旋转的化学键: 3