6-fluoro-2-{[3-(propoxymethyl)pyrrolidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 459197
• 分子式: C18H23FN2O2
• 平均质量: 318.3858232
• 单一同位素质量: 318.17435621
• SMILES: c12c(nc(cc1O)CN1CC(CC1)COCCC)ccc(c2)F
• Canonical SMILES: CCCOCC1CCN(C1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H23FN2O2/c1-2-7-23-12-13-5-6-21(10-13)11-15-9-18(22)16-8-14(19)3-4-17(16)20-15/h3-4,8-9,13H,2,5-7,10-12H2,1H3,(H,20,22)
• InChIKey: CFCWCUDCKGYGCS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.993415
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7580337
• LogD (pH = 7.4): 2.4305866
• Log P: 2.891011
• 摩尔折射率: 88.0634 cm^3
• 极化性: 35.25297 Å^3
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.98
• LOG S: -3.06
• 极化表面积: 45.59 Å^2
• 可自由旋转的化学键: 6