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

• ChemBase编号: 417464
• 分子式: C20H20FN3O2
• 平均质量: 353.3901032
• 单一同位素质量: 353.15395512
• SMILES: c1(c(C2CN(C(=O)c3c(cco3)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)C(=O)c1occc1C
• InChI: InChI=1S/C20H20FN3O2/c1-13-7-9-26-19(13)20(25)24-8-3-5-15(12-24)18-17(11-22-23-18)14-4-2-6-16(21)10-14/h2,4,6-7,9-11,15H,3,5,8,12H2,1H3,(H,22,23)
• InChIKey: RSJOIUHZPQVDJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methylfuran-2-carbonyl)piperidine
• IUPAC传统名: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-(3-methylfuran-2-carbonyl)piperidine
• 别名: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-(3-methyl-2-furoyl)piperidine

理论计算性质

JChem

• Acid pKa: 13.929642
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.0937457
• LogD (pH = 7.4): 3.0938098
• Log P: 3.0938108
• 摩尔折射率: 98.0432 cm^3
• 极化性: 37.280838 Å^3
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.67
• LOG S: -6.08
• 极化表面积: 62.13 Å^2
• 可自由旋转的化学键: 3