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

• ChemBase编号: 550904
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1CCNC(=O)C1CN(C(=O)CC1)CC)Cc1ccccc1
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCCc1onc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-2-23-13-15(8-9-18(23)24)19(25)20-11-10-17-21-16(22-26-17)12-14-6-4-3-5-7-14/h3-7,15H,2,8-13H2,1H3,(H,20,25)
• InChIKey: KIGHVDYLGCEHMU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.111303
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5173537
• LogD (pH = 7.4): 1.5173538
• Log P: 1.5173538
• 摩尔折射率: 97.9104 cm^3
• 极化性: 36.927116 Å^3
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.73
• LOG S: -2.42
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 7