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

• ChemBase编号: 777440
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12c(nc(cc1O)CN1CCN(CC3CCN(CC3)C)CC1)ccc(c2)F
• Canonical SMILES: CN1CCC(CC1)CN1CCN(CC1)Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C21H29FN4O/c1-24-6-4-16(5-7-24)14-25-8-10-26(11-9-25)15-18-13-21(27)19-12-17(22)2-3-20(19)23-18/h2-3,12-13,16H,4-11,14-15H2,1H3,(H,23,27)
• InChIKey: PTKMEDBLOGYIGL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.056678
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.772967
• LogD (pH = 7.4): -0.6030421
• Log P: 1.9163952
• 摩尔折射率: 106.5163 cm^3
• 极化性: 42.41804 Å^3
• 极化表面积: 42.84 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: 5
• 质子供体: 1
• Log P: 2.1
• LOG S: -2.7
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4