6-fluoro-2-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]quinolin-4-ol

• ChemBase编号: 676174
• 分子式: C19H26FN3O2
• 平均质量: 347.4270432
• 单一同位素质量: 347.20090531
• SMILES: c12c(nc(cc1O)CNCCCN1C(CO)CCCC1)ccc(c2)F
• Canonical SMILES: OCC1CCCCN1CCCNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C19H26FN3O2/c20-14-5-6-18-17(10-14)19(25)11-15(22-18)12-21-7-3-9-23-8-2-1-4-16(23)13-24/h5-6,10-11,16,21,24H,1-4,7-9,12-13H2,(H,22,25)
• InChIKey: HEBPQFWLBIFVDZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]quinolin-4-ol
• 别名: 6-fluoro-2-[({3-[2-(hydroxymethyl)piperidin-1-yl]propyl}amino)methyl]quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.142611
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.6460373
• LogD (pH = 7.4): -0.3924486
• Log P: 1.4380745
• 摩尔折射率: 95.8914 cm^3
• 极化性: 38.549004 Å^3
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 3.14
• LOG S: -3.41
• 极化表面积: 68.62 Å^2
• 可自由旋转的化学键: 7