1-{2-[1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one

• ChemBase编号: 452573
• 分子式: C21H24FN3O3
• 平均质量: 385.4319632
• 单一同位素质量: 385.18016986
• SMILES: c1(C(=O)N2CCC(CCN3C(=O)CCC3)CC2)c(c2c(nc1)ccc(c2)F)O
• Canonical SMILES: Fc1ccc2c(c1)c(O)c(cn2)C(=O)N1CCC(CC1)CCN1CCCC1=O
• InChI: InChI=1S/C21H24FN3O3/c22-15-3-4-18-16(12-15)20(27)17(13-23-18)21(28)25-10-6-14(7-11-25)5-9-24-8-1-2-19(24)26/h3-4,12-14H,1-2,5-11H2,(H,23,27)
• InChIKey: DSOPSRPGMUHBKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• IUPAC传统名: 1-{2-[1-(6-fluoro-4-hydroxyquinoline-3-carbonyl)piperidin-4-yl]ethyl}pyrrolidin-2-one
• 别名: 1-(2-{1-[(6-fluoro-4-hydroxy-3-quinolinyl)carbonyl]-4-piperidinyl}ethyl)-2-pyrrolidinone

理论计算性质

JChem

• Acid pKa: 8.859693
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2257493
• LogD (pH = 7.4): 2.2114515
• Log P: 2.2259486
• 摩尔折射率: 103.162 cm^3
• 极化性: 40.06477 Å^3
• 极化表面积: 73.74 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: 2.51
• LOG S: -4.15
• 极化表面积: 73.74 Å^2
• 可自由旋转的化学键: 4