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

• ChemBase编号: 624521
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(onc1CCNC(=O)C1CN(C(=O)CC1)CC)c1ccccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1noc(n1)c1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-22-12-14(8-9-16(22)23)17(24)19-11-10-15-20-18(25-21-15)13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,24)
• InChIKey: XCPFUUCRMQWDIR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.340936
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5545758
• LogD (pH = 7.4): 1.5545759
• Log P: 1.5545759
• 摩尔折射率: 103.8494 cm^3
• 极化性: 35.839085 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: 1.15
• LOG S: -2.68
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6