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

• ChemBase编号: 734080
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: n1c(onc1CNC(=O)C1CCN(C(=O)C2CCC2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CCC1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C18H26N4O4/c23-16(12-6-8-22(9-7-12)18(24)13-3-1-4-13)19-11-15-20-17(26-21-15)14-5-2-10-25-14/h12-14H,1-11H2,(H,19,23)
• InChIKey: AVMPXFYBUXAPBT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 7.4): 0.6744056
• Log P: 0.67440724
• 摩尔折射率: 94.2801 cm^3
• 极化性: 35.932175 Å^3
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 12.787759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6744067

Provided by Chembridge

• Log P: -0.75
• LOG S: -2.51
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 6
• 质子供体: 1