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

• ChemBase编号: 846332
• 分子式: C18H18FN3O
• 平均质量: 311.3534232
• 单一同位素质量: 311.14339043
• SMILES: c12c(nc(cc1O)CNC(c1ccncc1)CC)ccc(c2)F
• Canonical SMILES: CCC(c1ccncc1)NCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H18FN3O/c1-2-16(12-5-7-20-8-6-12)21-11-14-10-18(23)15-9-13(19)3-4-17(15)22-14/h3-10,16,21H,2,11H2,1H3,(H,22,23)
• InChIKey: MMMLUZXDDGILQV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.987989
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.9915792
• LogD (pH = 7.4): 2.634888
• Log P: 3.0557559
• 摩尔折射率: 86.3009 cm^3
• 极化性: 34.778843 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: 3.11
• LOG S: -1.82
• 极化表面积: 58.04 Å^2
• 可自由旋转的化学键: 5