4-({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

• ChemBase编号: 324428
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(c([nH]nc1C)C)Cc1nc(no1)CC1CCN(CC1)C
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H23N5O/c1-10-13(11(2)18-17-10)9-15-16-14(19-21-15)8-12-4-6-20(3)7-5-12/h12H,4-9H2,1-3H3,(H,17,18)
• InChIKey: BGBNUCVJMHRADE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• IUPAC传统名: 4-({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine
• 别名: 4-({5-[(3,5-dimethyl-1H-pyrazol-4-yl)methyl]-1,2,4-oxadiazol-3-yl}methyl)-1-methylpiperidine

理论计算性质

JChem

• Acid pKa: 15.166804
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5782703
• LogD (pH = 7.4): 0.1314918
• Log P: 1.5998436
• 摩尔折射率: 84.1911 cm^3
• 极化性: 30.747742 Å^3
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.43
• LOG S: -1.52
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4