2-(3-hydroxypiperidin-1-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

• ChemBase编号: 404704
• 分子式: C12H20N4O3
• 平均质量: 268.3122
• 单一同位素质量: 268.15354052
• SMILES: n1c(noc1)CCN(C(=O)CN1CC(O)CCC1)C
• Canonical SMILES: OC1CCCN(C1)CC(=O)N(CCc1nocn1)C
• InChI: InChI=1S/C12H20N4O3/c1-15(6-4-11-13-9-19-14-11)12(18)8-16-5-2-3-10(17)7-16/h9-10,17H,2-8H2,1H3
• InChIKey: CFUPQLNJTWIHEW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• IUPAC传统名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide
• 别名: 2-(3-hydroxypiperidin-1-yl)-N-methyl-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.885614
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.5490158
• LogD (pH = 7.4): -0.9744525
• Log P: -0.69580346
• 摩尔折射率: 70.6306 cm^3
• 极化性: 26.565262 Å^3
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5
• 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: -1.47
• 极化表面积: 82.7 Å^2
• 可自由旋转的化学键: 5