2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-phenylpiperidin-4-yl)acetamide

• ChemBase编号: 429319
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: c1(nonc1C)CC(=O)NC1CCN(CC1)c1ccccc1
• Canonical SMILES: O=C(Cc1nonc1C)NC1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C16H20N4O2/c1-12-15(19-22-18-12)11-16(21)17-13-7-9-20(10-8-13)14-5-3-2-4-6-14/h2-6,13H,7-11H2,1H3,(H,17,21)
• InChIKey: GRHOUYRTPPFDTJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• IUPAC传统名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-phenylpiperidin-4-yl)acetamide
• 别名: 2-(4-methyl-1,2,5-oxadiazol-3-yl)-N-(1-phenyl-4-piperidinyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.081005
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8397486
• LogD (pH = 7.4): 1.0482913
• Log P: 1.0517197
• 摩尔折射率: 84.6242 cm^3
• 极化性: 31.329031 Å^3
• 极化表面积: 71.26 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: 4
• 质子供体: 1
• Log P: 1.11
• LOG S: -3.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 4