6-fluoro-2-({[(1S)-1-(3-methylpyridin-2-yl)ethyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 392478
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c12c(nc(cc1O)CN[C@H](c1ncccc1C)C)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN[C@H](c1ncccc1C)C
• InChI: InChI=1S/C18H18FN3O/c1-11-4-3-7-20-18(11)12(2)21-10-14-9-17(23)15-8-13(19)5-6-16(15)22-14/h3-9,12,21H,10H2,1-2H3,(H,22,23)/t12-/m0/s1
• InChIKey: VRGPYVNEYGHHIQ-LBPRGKRZSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.946487
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.1085808
• LogD (pH = 7.4): 3.2051032
• Log P: 3.280316
• 摩尔折射率: 86.371 cm^3
• 极化性: 34.702587 Å^3
• 极化表面积: 58.04 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: 2
• Log P: 3.04
• LOG S: -1.76
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 4