1-ethyl-6-oxo-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide

• ChemBase编号: 317795
• 分子式: C15H24N4O3
• 平均质量: 308.37606
• 单一同位素质量: 308.18484065
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CC)C(C)C
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1onc(n1)C(C)C
• InChI: InChI=1S/C15H24N4O3/c1-4-19-9-11(5-6-13(19)20)15(21)16-8-7-12-17-14(10(2)3)18-22-12/h10-11H,4-9H2,1-3H3,(H,16,21)
• InChIKey: HDIFDPXLUZGPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-6-oxo-N-{2-[3-(propan-2-yl)-1,2,4-oxadiazol-5-yl]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-ethyl-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide
• 别名: 1-ethyl-N-[2-(3-isopropyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.126022
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.8968677
• LogD (pH = 7.4): 0.8968678
• Log P: 0.8968678
• 摩尔折射率: 82.3899 cm^3
• 极化性: 31.062824 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.17
• LOG S: -2.61
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6