6-fluoro-2-({[3-(4-methylpiperazin-1-yl)propyl]amino}methyl)quinolin-4-ol

• ChemBase编号: 846816
• 分子式: C18H25FN4O
• 平均质量: 332.4157032
• 单一同位素质量: 332.20123966
• SMILES: c12c(nc(cc1O)CNCCCN1CCN(CC1)C)ccc(c2)F
• Canonical SMILES: CN1CCN(CC1)CCCNCc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C18H25FN4O/c1-22-7-9-23(10-8-22)6-2-5-20-13-15-12-18(24)16-11-14(19)3-4-17(16)21-15/h3-4,11-12,20H,2,5-10,13H2,1H3,(H,21,24)
• InChIKey: IGCHLXOLIYKXJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-({[3-(4-methylpiperazin-1-yl)propyl]amino}methyl)quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-({[3-(4-methylpiperazin-1-yl)propyl]amino}methyl)quinolin-4-ol
• 别名: 6-fluoro-2-({[3-(4-methylpiperazin-1-yl)propyl]amino}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.132183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8010368
• LogD (pH = 7.4): -0.45552087
• Log P: 1.155852
• 摩尔折射率: 93.837 cm^3
• 极化性: 37.6193 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.53
• LOG S: -1.92
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 6