6-fluoro-4-hydroxy-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}quinoline-3-carboxamide

• ChemBase编号: 381607
• 分子式: C18H22FN3O3
• 平均质量: 347.3839832
• 单一同位素质量: 347.1645198
• SMILES: c1(c(c2c(nc1)ccc(c2)F)O)C(=O)NCCN1CC(CO)CCC1
• Canonical SMILES: OCC1CCCN(C1)CCNC(=O)c1cnc2c(c1O)cc(cc2)F
• InChI: InChI=1S/C18H22FN3O3/c19-13-3-4-16-14(8-13)17(24)15(9-21-16)18(25)20-5-7-22-6-1-2-12(10-22)11-23/h3-4,8-9,12,23H,1-2,5-7,10-11H2,(H,20,25)(H,21,24)
• InChIKey: MJUOBRVWLXRRPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-4-hydroxy-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}quinoline-3-carboxamide
• IUPAC传统名: 6-fluoro-4-hydroxy-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}quinoline-3-carboxamide
• 别名: 6-fluoro-4-hydroxy-N-{2-[3-(hydroxymethyl)piperidin-1-yl]ethyl}quinoline-3-carboxamide

理论计算性质

JChem

• Acid pKa: 8.93476
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.8477761
• LogD (pH = 7.4): 0.8891342
• Log P: 1.2184218
• 摩尔折射率: 92.6143 cm^3
• 极化性: 36.202007 Å^3
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.32
• LOG S: -3.71
• 极化表面积: 85.69 Å^2
• 可自由旋转的化学键: 5