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

• ChemBase编号: 492135
• 分子式: C21H21F2N3O
• 平均质量: 369.4077464
• 单一同位素质量: 369.16526875
• SMILES: c12c(nc(cc1O)CN1CCN(Cc3c(F)cccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)Cc1ccccc1F
• InChI: InChI=1S/C21H21F2N3O/c22-16-5-6-20-18(11-16)21(27)12-17(24-20)14-26-9-7-25(8-10-26)13-15-3-1-2-4-19(15)23/h1-6,11-12H,7-10,13-14H2,(H,24,27)
• InChIKey: MGHDXAOSCZVFOB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.954015
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1539013
• LogD (pH = 7.4): 3.5389588
• Log P: 3.7072003
• 摩尔折射率: 101.0762 cm^3
• 极化性: 39.804462 Å^3
• 极化表面积: 39.6 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: 2.81
• LOG S: -3.29
• 极化表面积: 39.6 Å^2
• 可自由旋转的化学键: 4