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

• ChemBase编号: 717883
• 分子式: C19H20N4O2S
• 平均质量: 368.4527
• 单一同位素质量: 368.1306969
• SMILES: n1c(onc1CNC(=O)c1ccc(cc1)C1CNCCC1)c1sccc1
• Canonical SMILES: O=C(c1ccc(cc1)C1CCCNC1)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C19H20N4O2S/c24-18(14-7-5-13(6-8-14)15-3-1-9-20-11-15)21-12-17-22-19(25-23-17)16-4-2-10-26-16/h2,4-8,10,15,20H,1,3,9,11-12H2,(H,21,24)
• InChIKey: CZXLCTAYEYCSGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.687607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.51204646
• LogD (pH = 7.4): 0.2981375
• Log P: 2.825638
• 摩尔折射率: 112.108 cm^3
• 极化性: 38.599907 Å^3
• 极化表面积: 80.05 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: 2
• Log P: 2.68
• LOG S: -4.17
• 极化表面积: 80.05 Å^2
• 可自由旋转的化学键: 5