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

• ChemBase编号: 412262
• 分子式: C13H20N4O3
• 平均质量: 280.3229
• 单一同位素质量: 280.15354052
• SMILES: n1c(noc1C1CCN(CC(=O)N)CC1)C1COCC1
• Canonical SMILES: NC(=O)CN1CCC(CC1)c1onc(n1)C1COCC1
• InChI: InChI=1S/C13H20N4O3/c14-11(18)7-17-4-1-9(2-5-17)13-15-12(16-20-13)10-3-6-19-8-10/h9-10H,1-8H2,(H2,14,18)
• InChIKey: UTIDEQYXDDBXQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.077805
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3758893
• LogD (pH = 7.4): -0.3559817
• Log P: -0.29995584
• 摩尔折射率: 73.368 cm^3
• 极化性: 27.600733 Å^3
• 极化表面积: 94.48 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: -1.17
• LOG S: -1.56
• 极化表面积: 94.48 Å^2
• 可自由旋转的化学键: 4