N,N-diethyl-1-{[3-(thiophen-2-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 535741
• 分子式: C17H24N4O2S
• 平均质量: 348.46306
• 单一同位素质量: 348.16199703
• SMILES: c1(nc(on1)CN1CC(C(=O)N(CC)CC)CCC1)c1sccc1
• Canonical SMILES: CCN(C(=O)C1CCCN(C1)Cc1onc(n1)c1cccs1)CC
• InChI: InChI=1S/C17H24N4O2S/c1-3-21(4-2)17(22)13-7-5-9-20(11-13)12-15-18-16(19-23-15)14-8-6-10-24-14/h6,8,10,13H,3-5,7,9,11-12H2,1-2H3
• InChIKey: AUQXYIJTBHWRPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6476005
• LogD (pH = 7.4): 2.205963
• Log P: 2.4697435
• 摩尔折射率: 106.1855 cm^3
• 极化性: 36.67293 Å^3
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.64
• LOG S: -1.69
• 极化表面积: 62.47 Å^2
• 可自由旋转的化学键: 4