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

• ChemBase编号: 667468
• 分子式: C12H17N3O3
• 平均质量: 251.28168
• 单一同位素质量: 251.12699142
• SMILES: n1c(noc1CN1C(=O)CCCC1)C1COCC1
• Canonical SMILES: O=C1CCCCN1Cc1onc(n1)C1COCC1
• InChI: InChI=1S/C12H17N3O3/c16-11-3-1-2-5-15(11)7-10-13-12(14-18-10)9-4-6-17-8-9/h9H,1-8H2
• InChIKey: UULOQUHOHLGTFP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.348322
• LogD (pH = 7.4): 0.34832203
• Log P: 0.34832203
• 摩尔折射率: 64.9314 cm^3
• 极化性: 24.320202 Å^3
• 极化表面积: 68.46 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: -0.37
• LOG S: -2.03
• 极化表面积: 68.46 Å^2
• 可自由旋转的化学键: 3