1-[3-(3-fluorophenyl)-1H-pyrazole-4-carbonyl]-4-[(5-methyl-1,2,4-oxadiazol-3-yl)methyl]piperidine

• ChemBase编号: 841552
• 分子式: C19H20FN5O2
• 平均质量: 369.3928032
• 单一同位素质量: 369.16010313
• SMILES: c1(C(=O)N2CCC(Cc3nc(on3)C)CC2)c(n[nH]c1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1n[nH]cc1C(=O)N1CCC(CC1)Cc1noc(n1)C
• InChI: InChI=1S/C19H20FN5O2/c1-12-22-17(24-27-12)9-13-5-7-25(8-6-13)19(26)16-11-21-23-18(16)14-3-2-4-15(20)10-14/h2-4,10-11,13H,5-9H2,1H3,(H,21,23)
• InChIKey: RPQOBSWZUJMRCJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.556697
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.670191
• LogD (pH = 7.4): 2.6699176
• Log P: 2.670218
• 摩尔折射率: 99.6503 cm^3
• 极化性: 37.329025 Å^3
• 极化表面积: 87.91 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: 0.9
• LOG S: -2.66
• 极化表面积: 87.91 Å^2
• 可自由旋转的化学键: 4