4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine

• ChemBase编号: 348030
• 分子式: C17H24N4O3
• 平均质量: 332.39746
• 单一同位素质量: 332.18484065
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)cc(no1)CC(C)C
• Canonical SMILES: CC(Cc1noc(c1)C(=O)N1CCC(CC1)Cc1noc(n1)C)C
• InChI: InChI=1S/C17H24N4O3/c1-11(2)8-14-10-15(24-19-14)17(22)21-6-4-13(5-7-21)9-16-18-12(3)23-20-16/h10-11,13H,4-9H2,1-3H3
• InChIKey: OCQWYJQURAYBEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• IUPAC传统名: 4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]-1-[3-(2-methylpropyl)-1,2-oxazole-5-carbonyl]piperidine
• 别名: 1-[(3-isobutyl-5-isoxazolyl)carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.0887413
• LogD (pH = 7.4): 2.0887423
• Log P: 2.0887423
• 摩尔折射率: 90.6698 cm^3
• 极化性: 33.233322 Å^3
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 0.28
• LOG S: -3.17
• 极化表面积: 85.26 Å^2
• 可自由旋转的化学键: 5