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

• ChemBase编号: 690162
• 分子式: C18H20FN5O
• 平均质量: 341.3827032
• 单一同位素质量: 341.16518851
• SMILES: c1(c2nc(no2)CC2CCN(CC2)C)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: CN1CCC(CC1)Cc1noc(n1)c1c[nH]nc1c1cccc(c1)F
• InChI: InChI=1S/C18H20FN5O/c1-24-7-5-12(6-8-24)9-16-21-18(25-23-16)15-11-20-22-17(15)13-3-2-4-14(19)10-13/h2-4,10-12H,5-9H2,1H3,(H,20,22)
• InChIKey: LGOYTBQGEGCVGA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.684418
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.29944173
• LogD (pH = 7.4): 2.0052178
• Log P: 3.1448874
• 摩尔折射率: 105.3695 cm^3
• 极化性: 36.749302 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: 2.98
• LOG S: -3.22
• 极化表面积: 70.84 Å^2
• 可自由旋转的化学键: 4