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

• ChemBase编号: 403895
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: n1c(noc1Cc1ccccc1)CNC(=O)C1CN(C(=O)CC)CCC1
• Canonical SMILES: CCC(=O)N1CCCC(C1)C(=O)NCc1noc(n1)Cc1ccccc1
• InChI: InChI=1S/C19H24N4O3/c1-2-18(24)23-10-6-9-15(13-23)19(25)20-12-16-21-17(26-22-16)11-14-7-4-3-5-8-14/h3-5,7-8,15H,2,6,9-13H2,1H3,(H,20,25)
• InChIKey: WVXSMBLYSAVASW-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-propanoylpiperidine-3-carboxamide
• IUPAC传统名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-propanoylpiperidine-3-carboxamide
• 别名: N-[(5-benzyl-1,2,4-oxadiazol-3-yl)methyl]-1-propionyl-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 12.866996
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8197823
• LogD (pH = 7.4): 1.8197811
• Log P: 1.8197824
• 摩尔折射率: 97.735 cm^3
• 极化性: 36.926086 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: 1.0
• LOG S: -2.65
• 极化表面积: 88.33 Å^2
• 可自由旋转的化学键: 6