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

• ChemBase编号: 581954
• 分子式: C16H20N6O3
• 平均质量: 344.3684
• 单一同位素质量: 344.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CN(C(=O)CC)CCC1)c1ncccn1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C16H20N6O3/c1-2-13(23)22-8-3-5-11(10-22)16(24)19-9-12-20-15(21-25-12)14-17-6-4-7-18-14/h4,6-7,11H,2-3,5,8-10H2,1H3,(H,19,24)
• InChIKey: BOBHMBUDEFYACQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.563926
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.6298592
• LogD (pH = 7.4): 0.6298567
• Log P: 0.6298594
• 摩尔折射率: 110.739 cm^3
• 极化性: 33.497776 Å^3
• 极化表面积: 114.11 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: 7
• 质子供体: 1
• Log P: -0.47
• LOG S: -2.62
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5