3-(2-{4-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]piperidin-1-yl}-2-oxoethyl)-1,3-oxazolidin-2-one

• ChemBase编号: 840696
• 分子式: C19H21FN4O3
• 平均质量: 372.3934432
• 单一同位素质量: 372.15976877
• SMILES: c1(c([nH]nc1)C1CCN(C(=O)CN2C(=O)OCC2)CC1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCN(CC1)C(=O)CN1CCOC1=O
• InChI: InChI=1S/C19H21FN4O3/c20-15-3-1-2-14(10-15)16-11-21-22-18(16)13-4-6-23(7-5-13)17(25)12-24-8-9-27-19(24)26/h1-3,10-11,13H,4-9,12H2,(H,21,22)
• InChIKey: XGBNYAMGGPSSHL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.982611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.190505
• LogD (pH = 7.4): 1.1905698
• Log P: 1.1905707
• 摩尔折射率: 97.3942 cm^3
• 极化性: 37.844627 Å^3
• 极化表面积: 78.53 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: 2.06
• LOG S: -3.67
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4