3-{2-oxo-2-[3-(4-phenyl-1H-pyrazol-5-yl)piperidin-1-yl]ethyl}-1,3-oxazolidin-2-one

• ChemBase编号: 682957
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: c1(c(cn[nH]1)c1ccccc1)C1CN(C(=O)CN2C(=O)OCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1[nH]ncc1c1ccccc1)CN1CCOC1=O
• InChI: InChI=1S/C19H22N4O3/c24-17(13-23-9-10-26-19(23)25)22-8-4-7-15(12-22)18-16(11-20-21-18)14-5-2-1-3-6-14/h1-3,5-6,11,15H,4,7-10,12-13H2,(H,20,21)
• InChIKey: JRFKGNSNRDMIHQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.236466
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0893595
• LogD (pH = 7.4): 1.0894246
• Log P: 1.0894254
• 摩尔折射率: 97.079 cm^3
• 极化性: 38.151207 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: 2.05
• LOG S: -3.54
• 极化表面积: 78.53 Å^2
• 可自由旋转的化学键: 4