8-fluoro-2-{[(3-hydroxypropyl)(pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol

• ChemBase编号: 853984
• 分子式: C19H20FN3O2
• 平均质量: 341.3794032
• 单一同位素质量: 341.15395512
• SMILES: c12nc(cc(c1cccc2F)O)CN(Cc1cnccc1)CCCO
• Canonical SMILES: OCCCN(Cc1cc(O)c2c(n1)c(F)ccc2)Cc1cccnc1
• InChI: InChI=1S/C19H20FN3O2/c20-17-6-1-5-16-18(25)10-15(22-19(16)17)13-23(8-3-9-24)12-14-4-2-7-21-11-14/h1-2,4-7,10-11,24H,3,8-9,12-13H2,(H,22,25)
• InChIKey: MSXXKCKOBUBBKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-{[(3-hydroxypropyl)(pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-{[(3-hydroxypropyl)(pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol
• 别名: 8-fluoro-2-{[(3-hydroxypropyl)(pyridin-3-ylmethyl)amino]methyl}quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 9.969793
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.7850498
• LogD (pH = 7.4): 1.8081769
• Log P: 1.8695642
• 摩尔折射率: 93.8105 cm^3
• 极化性: 37.24138 Å^3
• 极化表面积: 69.48 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: 2
• Log P: 2.14
• LOG S: -1.21
• 极化表面积: 69.48 Å^2
• 可自由旋转的化学键: 7