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

• ChemBase编号: 667479
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: c1(c(n2nccc2)ccc(c1)F)CN1CCC(c2ncon2)CC1
• Canonical SMILES: Fc1ccc(c(c1)CN1CCC(CC1)c1nocn1)n1cccn1
• InChI: InChI=1S/C17H18FN5O/c18-15-2-3-16(23-7-1-6-20-23)14(10-15)11-22-8-4-13(5-9-22)17-19-12-24-21-17/h1-3,6-7,10,12-13H,4-5,8-9,11H2
• InChIKey: PVKBCHXQJHUVOG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.19710942
• LogD (pH = 7.4): 1.9541413
• Log P: 2.567073
• 摩尔折射率: 90.2155 cm^3
• 极化性: 33.54806 Å^3
• 极化表面积: 59.98 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: 0
• Log P: 1.49
• LOG S: -1.85
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4