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

• ChemBase编号: 711796
• 分子式: C17H20N6O3
• 平均质量: 356.3791
• 单一同位素质量: 356.15968853
• SMILES: c1(nc(on1)CNC(=O)C1CCN(C(=O)C2CC2)CC1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C17H20N6O3/c24-16(11-4-8-23(9-5-11)17(25)12-2-3-12)20-10-13-21-15(22-26-13)14-18-6-1-7-19-14/h1,6-7,11-12H,2-5,8-10H2,(H,20,24)
• InChIKey: RPCYIJYYAXCFRJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.570074
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5501467
• LogD (pH = 7.4): 0.5501443
• Log P: 0.550147
• 摩尔折射率: 113.6653 cm^3
• 极化性: 34.614033 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: -0.69
• LOG S: -2.52
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5