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

• ChemBase编号: 437618
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: c1(nc(no1)CC1CCN(CC1)C)C(n1nccc1)CC
• Canonical SMILES: CCC(n1cccn1)c1onc(n1)CC1CCN(CC1)C
• InChI: InChI=1S/C15H23N5O/c1-3-13(20-8-4-7-16-20)15-17-14(18-21-15)11-12-5-9-19(2)10-6-12/h4,7-8,12-13H,3,5-6,9-11H2,1-2H3
• InChIKey: KUUROPCCPFJJPT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({5-[1-(1H-pyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• IUPAC传统名: 1-methyl-4-({5-[1-(pyrazol-1-yl)propyl]-1,2,4-oxadiazol-3-yl}methyl)piperidine
• 别名: 1-methyl-4-({5-[1-(1H-pyrazol-1-yl)propyl]-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): -0.99870896
• LogD (pH = 7.4): 0.70916176
• Log P: 2.1739888
• 摩尔折射率: 93.4608 cm^3
• 极化性: 30.903233 Å^3
• 极化表面积: 59.98 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: 1.61
• LOG S: -1.68
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5