1-ethyl-N-[2-(3-ethyl-1,2,4-oxadiazol-5-yl)ethyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 431369
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: n1c(onc1CC)CCNC(=O)C1CN(C(=O)CC1)CC
• Canonical SMILES: CCc1noc(n1)CCNC(=O)C1CCC(=O)N(C1)CC
• InChI: InChI=1S/C14H22N4O3/c1-3-11-16-12(21-17-11)7-8-15-14(20)10-5-6-13(19)18(4-2)9-10/h10H,3-9H2,1-2H3,(H,15,20)
• InChIKey: NBANTAKNAKLZKJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.05302
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.36020616
• LogD (pH = 7.4): 0.36020628
• Log P: 0.3602063
• 摩尔折射率: 77.8154 cm^3
• 极化性: 29.235315 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: -0.51
• LOG S: -2.22
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6