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

• ChemBase编号: 839446
• 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(c1cnccc1)C)C)ccc(c2)F
• Canonical SMILES: CN(C(c1cccnc1)C)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H18FN3O/c1-12(13-4-3-7-20-10-13)22(2)11-15-9-18(23)16-8-14(19)5-6-17(16)21-15/h3-10,12H,11H2,1-2H3,(H,21,23)
• InChIKey: ZTLXAXHNAOSSIW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.947325
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6402345
• LogD (pH = 7.4): 2.8216548
• Log P: 2.9162815
• 摩尔折射率: 87.0716 cm^3
• 极化性: 34.779106 Å^3
• 极化表面积: 49.25 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: 1
• Log P: 3.01
• LOG S: -1.73
• 极化表面积: 49.25 Å^2
• 可自由旋转的化学键: 4