6-fluoro-2-{[4-(pyrrolidin-3-yl)piperazin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 479442
• 分子式: C18H23FN4O
• 平均质量: 330.3998232
• 单一同位素质量: 330.1855896
• SMILES: c12c(nc(cc1O)CN1CCN(CC1)C1CCNC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCN(CC1)C1CNCC1
• InChI: InChI=1S/C18H23FN4O/c19-13-1-2-17-16(9-13)18(24)10-14(21-17)12-22-5-7-23(8-6-22)15-3-4-20-11-15/h1-2,9-10,15,20H,3-8,11-12H2,(H,21,24)
• InChIKey: VGIUECRZVLLPOD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.875828
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7205498
• LogD (pH = 7.4): -1.4177482
• Log P: 0.62834305
• 摩尔折射率: 91.5382 cm^3
• 极化性: 36.887787 Å^3
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.74
• LOG S: -1.23
• 极化表面积: 51.63 Å^2
• 可自由旋转的化学键: 3