3-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

• ChemBase编号: 732256
• 分子式: C18H20FN3O3
• 平均质量: 345.3681032
• 单一同位素质量: 345.14886974
• SMILES: C1(=O)N(C2CCN(Cc3nc4c(c(c3)O)cccc4F)CC2)CCO1
• Canonical SMILES: O=C1OCCN1C1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C18H20FN3O3/c19-15-3-1-2-14-16(23)10-12(20-17(14)15)11-21-6-4-13(5-7-21)22-8-9-25-18(22)24/h1-3,10,13H,4-9,11H2,(H,20,23)
• InChIKey: VDQADXMQASIPKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• IUPAC传统名: 3-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one
• 别名: 3-{1-[(8-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-4-yl}-1,3-oxazolidin-2-one

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6932141
• LogD (pH = 7.4): 1.643818
• Log P: 1.6943724
• 摩尔折射率: 89.574 cm^3
• 极化性: 35.762794 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• Acid pKa: 9.969046

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -2.39
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 3