8-fluoro-2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

• ChemBase编号: 375436
• 分子式: C21H29FN4O
• 平均质量: 372.4795632
• 单一同位素质量: 372.23253979
• SMILES: c12nc(cc(c1cccc2F)O)CN1CCC(CN2CCN(CC2)C)CC1
• Canonical SMILES: CN1CCN(CC1)CC1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C21H29FN4O/c1-24-9-11-26(12-10-24)14-16-5-7-25(8-6-16)15-17-13-20(27)18-3-2-4-19(22)21(18)23-17/h2-4,13,16H,5-12,14-15H2,1H3,(H,23,27)
• InChIKey: VZYSJIOWEFPUGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-fluoro-2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• IUPAC传统名: 8-fluoro-2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol
• 别名: 8-fluoro-2-({4-[(4-methylpiperazin-1-yl)methyl]piperidin-1-yl}methyl)quinolin-4-ol

理论计算性质

JChem

• Acid pKa: 10.159256
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2125728
• LogD (pH = 7.4): 0.3554761
• Log P: 1.9056796
• 摩尔折射率: 106.5163 cm^3
• 极化性: 42.42431 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: 2.03
• LOG S: -2.64
• 极化表面积: 42.84 Å^2
• 可自由旋转的化学键: 4