2-(1-propylpiperidin-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

• ChemBase编号: 759709
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: n1c(onc1CNC(=O)CC1CCN(CC1)CCC)c1sccc1
• Canonical SMILES: CCCN1CCC(CC1)CC(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C17H24N4O2S/c1-2-7-21-8-5-13(6-9-21)11-16(22)18-12-15-19-17(23-20-15)14-4-3-10-24-14/h3-4,10,13H,2,5-9,11-12H2,1H3,(H,18,22)
• InChIKey: VLMDYQONEBBYPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(1-propylpiperidin-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• IUPAC传统名: 2-(1-propylpiperidin-4-yl)-N-{[5-(thiophen-2-yl)-1,2,4-oxadiazol-3-yl]methyl}acetamide
• 别名: 2-(1-propyl-4-piperidinyl)-N-{[5-(2-thienyl)-1,2,4-oxadiazol-3-yl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.178933
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.0090665
• LogD (pH = 7.4): 0.47743493
• Log P: 2.4231505
• 摩尔折射率: 105.6675 cm^3
• 极化性: 36.67634 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.37
• LOG S: -3.77
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7