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

• ChemBase编号: 514961
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1c(onc1CCOC)C1CN(CC(=O)N)CCC1
• Canonical SMILES: COCCc1noc(n1)C1CCCN(C1)CC(=O)N
• InChI: InChI=1S/C12H20N4O3/c1-18-6-4-11-14-12(19-15-11)9-3-2-5-16(7-9)8-10(13)17/h9H,2-8H2,1H3,(H2,13,17)
• InChIKey: CHNZUXNDJNBIAA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.1986685
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.434985
• LogD (pH = 7.4): -0.29950818
• Log P: -0.22275813
• 摩尔折射率: 70.3711 cm^3
• 极化性: 26.484608 Å^3
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -0.72
• LOG S: -1.85
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 6