1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one

• ChemBase编号: 554477
• 分子式: C16H23N5O2
• 平均质量: 317.38612
• 单一同位素质量: 317.185175
• SMILES: C(=O)(C(n1nccc1)CC)N1CCC(Cc2nc(no2)C)CC1
• Canonical SMILES: CCC(C(=O)N1CCC(CC1)Cc1onc(n1)C)n1cccn1
• InChI: InChI=1S/C16H23N5O2/c1-3-14(21-8-4-7-17-21)16(22)20-9-5-13(6-10-20)11-15-18-12(2)19-23-15/h4,7-8,13-14H,3,5-6,9-11H2,1-2H3
• InChIKey: YVQBUTOMYHDIDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(1H-pyrazol-1-yl)butan-1-one
• IUPAC传统名: 1-{4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]piperidin-1-yl}-2-(pyrazol-1-yl)butan-1-one
• 别名: 4-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1-[2-(1H-pyrazol-1-yl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4869608
• LogD (pH = 7.4): 1.4870644
• Log P: 1.4870657
• 摩尔折射率: 97.732 cm^3
• 极化性: 32.467556 Å^3
• 极化表面积: 77.05 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: 5
• 质子供体: 0
• Log P: 1.01
• LOG S: -2.38
• 极化表面积: 77.05 Å^2
• 可自由旋转的化学键: 5