1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

• ChemBase编号: 396573
• 分子式: C19H22FN3O2
• 平均质量: 343.3952832
• 单一同位素质量: 343.16960518
• SMILES: N1(C(=O)CCC1)C1CN(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)N1CCCC1=O
• InChI: InChI=1S/C19H22FN3O2/c20-13-5-6-17-16(9-13)18(24)10-14(21-17)11-22-7-1-3-15(12-22)23-8-2-4-19(23)25/h5-6,9-10,15H,1-4,7-8,11-12H2,(H,21,24)
• InChIKey: QWUNQNFIGKMCDF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• IUPAC传统名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one
• 别名: 1-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}pyrrolidin-2-one

理论计算性质

JChem

• Acid pKa: 9.946266
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.72359973
• LogD (pH = 7.4): 1.8495804
• Log P: 1.9310122
• 摩尔折射率: 92.5939 cm^3
• 极化性: 36.88606 Å^3
• 极化表面积: 56.67 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: 4
• 质子供体: 1
• Log P: 2.03
• LOG S: -3.44
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 3