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

• ChemBase编号: 440915
• 分子式: C17H18FN5O
• 平均质量: 327.3561232
• 单一同位素质量: 327.14953844
• SMILES: n1(ncc(c1)CN1CCC(c2ncon2)CC1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1n1ncc(c1)CN1CCC(CC1)c1nocn1
• InChI: InChI=1S/C17H18FN5O/c18-15-3-1-2-4-16(15)23-11-13(9-20-23)10-22-7-5-14(6-8-22)17-19-12-24-21-17/h1-4,9,11-12,14H,5-8,10H2
• InChIKey: RHUIHCYDSIBUKT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• IUPAC传统名: 1-{[1-(2-fluorophenyl)pyrazol-4-yl]methyl}-4-(1,2,4-oxadiazol-3-yl)piperidine
• 别名: 1-{[1-(2-fluorophenyl)-1H-pyrazol-4-yl]methyl}-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): 0.47148126
• LogD (pH = 7.4): 2.1519487
• Log P: 2.567073
• 摩尔折射率: 90.2155 cm^3
• 极化性: 33.554848 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: 1.84
• LOG S: -2.15
• 极化表面积: 59.98 Å^2
• 可自由旋转的化学键: 4