1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one

• ChemBase编号: 420588
• 分子式: C21H21FN4O
• 平均质量: 364.4160432
• 单一同位素质量: 364.16993953
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)Cc2cnccc2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)Cc1cccnc1
• InChI: InChI=1S/C21H21FN4O/c22-18-5-1-4-17(12-18)19-14-24-25-21(19)16-6-9-26(10-7-16)20(27)11-15-3-2-8-23-13-15/h1-5,8,12-14,16H,6-7,9-11H2,(H,24,25)
• InChIKey: JGVLIDCKQXDIIU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethan-1-one
• IUPAC传统名: 1-{4-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]piperidin-1-yl}-2-(pyridin-3-yl)ethanone
• 别名: 3-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)pyridine

理论计算性质

JChem

• Acid pKa: 13.982628
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1599793
• LogD (pH = 7.4): 2.2399313
• Log P: 2.241079
• 摩尔折射率: 102.6044 cm^3
• 极化性: 39.79558 Å^3
• 极化表面积: 61.88 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: 3
• 质子供体: 1
• Log P: 2.57
• LOG S: -2.75
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 4