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

• ChemBase编号: 840839
• 分子式: C17H21FN2O2
• 平均质量: 304.3592432
• 单一同位素质量: 304.15870614
• SMILES: c12c(nc(cc1O)CNCC1(O)CCCCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CNCC1(O)CCCCC1
• InChI: InChI=1S/C17H21FN2O2/c18-12-4-5-15-14(8-12)16(21)9-13(20-15)10-19-11-17(22)6-2-1-3-7-17/h4-5,8-9,19,22H,1-3,6-7,10-11H2,(H,20,21)
• InChIKey: GHUSCRMNKRPGIF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.082919
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.13398455
• LogD (pH = 7.4): 1.8479613
• Log P: 2.642795
• 摩尔折射率: 82.0985 cm^3
• 极化性: 33.33863 Å^3
• 极化表面积: 65.38 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: 3
• Log P: 2.95
• LOG S: -2.93
• 极化表面积: 65.38 Å^2
• 可自由旋转的化学键: 4