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

• ChemBase编号: 446196
• 分子式: C18H22N6O3
• 平均质量: 370.40568
• 单一同位素质量: 370.17533859
• SMILES: c1(nc(on1)CNC(=O)C1CCN(C(=O)C2CCC2)CC1)c1ncccn1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1onc(n1)c1ncccn1
• InChI: InChI=1S/C18H22N6O3/c25-17(12-5-9-24(10-6-12)18(26)13-3-1-4-13)21-11-14-22-16(23-27-14)15-19-7-2-8-20-15/h2,7-8,12-13H,1,3-6,9-11H2,(H,21,25)
• InChIKey: XWFYNMKUNDKDQO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.63372
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.9703857
• LogD (pH = 7.4): 0.9703839
• Log P: 0.9703862
• 摩尔折射率: 118.2663 cm^3
• 极化性: 36.440792 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: -0.12
• LOG S: -3.11
• 极化表面积: 114.11 Å^2
• 可自由旋转的化学键: 5