1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

• ChemBase编号: 569885
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1c(noc1C)C1CCN(C(=O)CN2C(=O)CCC2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1noc(n1)C)CN1CCCC1=O
• InChI: InChI=1S/C14H20N4O3/c1-10-15-14(16-21-10)11-4-7-17(8-5-11)13(20)9-18-6-2-3-12(18)19/h11H,2-9H2,1H3
• InChIKey: OUPHYRQIYHXXOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one
• 别名: 1-{2-[4-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-2-oxoethyl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 19.478876
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.36460736
• LogD (pH = 7.4): -0.36460733
• Log P: -0.36460733
• 摩尔折射率: 76.3322 cm^3
• 极化性: 28.526327 Å^3
• 极化表面积: 79.54 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: -0.7
• LOG S: -2.04
• 极化表面积: 79.54 Å^2
• 可自由旋转的化学键: 3