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

• ChemBase编号: 816772
• 分子式: C14H20N4O3
• 平均质量: 292.3336
• 单一同位素质量: 292.15354052
• SMILES: n1nc(oc1CNC(=O)C1CCN(C(=O)C2CC2)CC1)C
• Canonical SMILES: O=C(C1CCN(CC1)C(=O)C1CC1)NCc1nnc(o1)C
• InChI: InChI=1S/C14H20N4O3/c1-9-16-17-12(21-9)8-15-13(19)10-4-6-18(7-5-10)14(20)11-2-3-11/h10-11H,2-8H2,1H3,(H,15,19)
• InChIKey: HBEUIKDGSAQMRT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.539162
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4111522
• LogD (pH = 7.4): -1.4111546
• Log P: -1.4111519
• 摩尔折射率: 76.0652 cm^3
• 极化性: 28.525637 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.99
• LOG S: -1.8
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 4