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

• ChemBase编号: 564627
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: n1c(noc1C)C1CN(Cc2c(n[nH]c2)c2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1CN1CCCC(C1)c1noc(n1)C
• InChI: InChI=1S/C18H20FN5O/c1-12-21-18(23-25-12)14-5-3-7-24(10-14)11-15-9-20-22-17(15)13-4-2-6-16(19)8-13/h2,4,6,8-9,14H,3,5,7,10-11H2,1H3,(H,20,22)
• InChIKey: VQNXIVAGCZGGIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.416923
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.68757504
• LogD (pH = 7.4): 2.4765644
• Log P: 3.3077836
• 摩尔折射率: 94.5921 cm^3
• 极化性: 35.971756 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: 1.93
• LOG S: -2.32
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4