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

• ChemBase编号: 639392
• 分子式: C17H24N4O4
• 平均质量: 348.39686
• 单一同位素质量: 348.17975527
• SMILES: n1c(onc1CNC(=O)C1CCN(C(=O)C2CC2)CC1)C1OCCC1
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1noc(n1)C1CCCO1
• InChI: InChI=1S/C17H24N4O4/c22-15(11-5-7-21(8-6-11)17(23)12-3-4-12)18-10-14-19-16(25-20-14)13-2-1-9-24-13/h11-13H,1-10H2,(H,18,22)
• InChIKey: IUJMVIIJBOOPBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.721759
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2541677
• LogD (pH = 7.4): 0.25416613
• Log P: 0.25416803
• 摩尔折射率: 89.6791 cm^3
• 极化性: 34.106106 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

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.31
• LOG S: -1.93
• 极化表面积: 97.56 Å^2
• 可自由旋转的化学键: 5