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

• ChemBase编号: 360868
• 分子式: C18H22N4O3
• 平均质量: 342.39228
• 单一同位素质量: 342.16919058
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C(=O)CC1)CC
• Canonical SMILES: CCN1CC(CCC1=O)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C18H22N4O3/c1-2-22-12-14(8-9-17(22)23)18(24)19-11-15-20-16(25-21-15)10-13-6-4-3-5-7-13/h3-7,14H,2,8-12H2,1H3,(H,19,24)
• InChIKey: QYXTVIPGJWYIBS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• LOG S: -2.17
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 0.56

JChem

• 摩尔折射率: 93.211 cm^3
• 极化性: 35.092175 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
• Acid pKa: 12.803948
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.3265733
• LogD (pH = 7.4): 1.3265718
• Log P: 1.3265734