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

• ChemBase编号: 577833
• 分子式: C16H20N4O4S
• 平均质量: 364.4194
• 单一同位素质量: 364.12052614
• SMILES: n1c(onc1CNC(=O)C1CN(C(=O)COC)CCC1)c1sccc1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)NCc1noc(n1)c1cccs1
• InChI: InChI=1S/C16H20N4O4S/c1-23-10-14(21)20-6-2-4-11(9-20)15(22)17-8-13-18-16(24-19-13)12-5-3-7-25-12/h3,5,7,11H,2,4,6,8-10H2,1H3,(H,17,22)
• InChIKey: YRDUTBQKGWGPBI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.771134
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6180956
• LogD (pH = 7.4): 0.61809397
• Log P: 0.61809564
• 摩尔折射率: 102.3904 cm^3
• 极化性: 35.31544 Å^3
• 极化表面积: 97.56 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: 6
• 质子供体: 1
• Log P: 0.33
• LOG S: -3.45
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 6