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

• ChemBase编号: 429961
• 分子式: C17H16FN3O
• 平均质量: 297.3268432
• 单一同位素质量: 297.12774037
• SMILES: c12c(nc(cc1O)CNCCc1cnccc1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCCc1cccnc1
• InChI: InChI=1S/C17H16FN3O/c18-13-3-4-16-15(8-13)17(22)9-14(21-16)11-20-7-5-12-2-1-6-19-10-12/h1-4,6,8-10,20H,5,7,11H2,(H,21,22)
• InChIKey: NESOKKVMQKXMCB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.954539
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.23949473
• LogD (pH = 7.4): 1.4861832
• Log P: 2.2848675
• 摩尔折射率: 82.1131 cm^3
• 极化性: 32.861176 Å^3
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.39
• LOG S: -1.1
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5