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

• ChemBase编号: 730628
• 分子式: C15H23N5O
• 平均质量: 289.37602
• 单一同位素质量: 289.19026038
• SMILES: n1c(noc1C)CC1CCN(Cc2cn(nc2)CC)CC1
• Canonical SMILES: CCn1ncc(c1)CN1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C15H23N5O/c1-3-20-11-14(9-16-20)10-19-6-4-13(5-7-19)8-15-17-12(2)21-18-15/h9,11,13H,3-8,10H2,1-2H3
• InChIKey: CUAJWVMEKFTDNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• IUPAC传统名: 1-[(1-ethylpyrazol-4-yl)methyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine
• 别名: 1-[(1-ethyl-1H-pyrazol-4-yl)methyl]-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): -0.9766079
• LogD (pH = 7.4): 0.8042846
• Log P: 1.5476854
• 摩尔折射率: 94.3052 cm^3
• 极化性: 30.823715 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: 0.55
• LOG S: -0.77
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 5