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

• ChemBase编号: 715762
• 分子式: C17H21N5O
• 平均质量: 311.38154
• 单一同位素质量: 311.17461032
• SMILES: c1(c2nc(on2)CCC2CN(CCC2)C)nc2n(c1)cccc2
• Canonical SMILES: CN1CCCC(C1)CCc1onc(n1)c1nc2n(c1)cccc2
• InChI: InChI=1S/C17H21N5O/c1-21-9-4-5-13(11-21)7-8-16-19-17(20-23-16)14-12-22-10-3-2-6-15(22)18-14/h2-3,6,10,12-13H,4-5,7-9,11H2,1H3
• InChIKey: FFKCMWZXHOQXKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)ethyl]-1-methylpiperidine
• IUPAC传统名: 3-[2-(3-{imidazo[1,2-a]pyridin-2-yl}-1,2,4-oxadiazol-5-yl)ethyl]-1-methylpiperidine
• 别名: 2-{5-[2-(1-methyl-3-piperidinyl)ethyl]-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): -0.500945
• LogD (pH = 7.4): 1.1980268
• Log P: 2.8212843
• 摩尔折射率: 100.8577 cm^3
• 极化性: 34.139908 Å^3
• 极化表面积: 59.46 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: 5
• 质子供体: 0
• Log P: 3.05
• LOG S: -3.07
• 极化表面积: 59.46 Å^2
• 可自由旋转的化学键: 4