4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine

• ChemBase编号: 687167
• 分子式: C21H23FN4O2
• 平均质量: 382.4313232
• 单一同位素质量: 382.18050422
• SMILES: c1(C(=O)N2CCC(c3c(c4cc(F)ccc4)cn[nH]3)CC2)c(ocn1)C(C)C
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)c1ncoc1C(C)C
• InChI: InChI=1S/C21H23FN4O2/c1-13(2)20-19(23-12-28-20)21(27)26-8-6-14(7-9-26)18-17(11-24-25-18)15-4-3-5-16(22)10-15/h3-5,10-14H,6-9H2,1-2H3,(H,24,25)
• InChIKey: HBCVKNYBTKCHRX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[5-(propan-2-yl)-1,3-oxazole-4-carbonyl]piperidine
• IUPAC传统名: 4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(5-isopropyl-1,3-oxazole-4-carbonyl)piperidine
• 别名: 4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-isopropyl-1,3-oxazol-4-yl)carbonyl]piperidine

理论计算性质

JChem

• Acid pKa: 13.982627
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.8933187
• LogD (pH = 7.4): 2.8933835
• Log P: 2.8933845
• 摩尔折射率: 105.1926 cm^3
• 极化性: 40.089737 Å^3
• 极化表面积: 75.02 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: 4
• 质子供体: 1
• Log P: 2.3
• LOG S: -3.94
• 极化表面积: 75.02 Å^2
• 可自由旋转的化学键: 4