6-fluoro-2-{[4-(2-methoxyethyl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 589129
• 分子式: C17H22FN3O2
• 平均质量: 319.3738832
• 单一同位素质量: 319.16960518
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)CCOC)ccc(c2)F
• Canonical SMILES: COCCN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H22FN3O2/c1-23-9-8-20-4-6-21(7-5-20)12-14-11-17(22)15-10-13(18)2-3-16(15)19-14/h2-3,10-11H,4-9,12H2,1H3,(H,19,22)
• InChIKey: DCJUKFBPBVNQPA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• Acid pKa: 10.00852
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.44825318
• LogD (pH = 7.4): 1.2546042
• Log P: 1.7930498
• 摩尔折射率: 87.2907 cm^3
• 极化性: 34.938553 Å^3
• 极化表面积: 48.83 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 5
• 质子受体: 5
• 质子供体: 1
• Log P: 0.97
• LOG S: -1.35
• 极化表面积: 48.83 Å^2