2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5-hydroxy-4H-pyran-4-one

• ChemBase编号: 333262
• 分子式: C20H18FN3O4
• 平均质量: 383.3730232
• 单一同位素质量: 383.12813429
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(C(=O)c2cc(=O)c(co2)O)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)C(=O)c1occ(c(=O)c1)O
• InChI: InChI=1S/C20H18FN3O4/c21-14-5-3-12(4-6-14)15-9-22-23-19(15)13-2-1-7-24(10-13)20(27)18-8-16(25)17(26)11-28-18/h3-6,8-9,11,13,26H,1-2,7,10H2,(H,22,23)
• InChIKey: RLLXILWIJZZSEL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidine-1-carbonyl}-5-hydroxy-4H-pyran-4-one
• IUPAC传统名: 2-{3-[4-(4-fluorophenyl)-2H-pyrazol-3-yl]piperidine-1-carbonyl}-5-hydroxypyran-4-one
• 别名: 2-({3-[4-(4-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}carbonyl)-5-hydroxy-4H-pyran-4-one

理论计算性质

JChem

• Acid pKa: 9.284199
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.861158
• LogD (pH = 7.4): 1.8556633
• Log P: 1.8612958
• 摩尔折射率: 102.5051 cm^3
• 极化性: 38.68308 Å^3
• 极化表面积: 95.52 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: 5
• 质子供体: 2
• Log P: 1.08
• LOG S: -2.92
• 极化表面积: 99.43 Å^2
• 可自由旋转的化学键: 3