2-(1-ethylpiperidin-4-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

• ChemBase编号: 462441
• 分子式: C13H22N4O2
• 平均质量: 266.33938
• 单一同位素质量: 266.17427596
• SMILES: n1c(noc1C)CNC(=O)CC1CCN(CC1)CC
• Canonical SMILES: CCN1CCC(CC1)CC(=O)NCc1noc(n1)C
• InChI: InChI=1S/C13H22N4O2/c1-3-17-6-4-11(5-7-17)8-13(18)14-9-12-15-10(2)19-16-12/h11H,3-9H2,1-2H3,(H,14,18)
• InChIKey: JPBOPPQIOZLJBF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-ethylpiperidin-4-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• IUPAC传统名: 2-(1-ethylpiperidin-4-yl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide
• 别名: 2-(1-ethyl-4-piperidinyl)-N-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]acetamide

理论计算性质

JChem

• Acid pKa: 12.9929
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.8457994
• LogD (pH = 7.4): -1.2088488
• Log P: 0.44697112
• 摩尔折射率: 73.5927 cm^3
• 极化性: 27.6556 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 0.04
• LOG S: -2.49
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5