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

• ChemBase编号: 393290
• 分子式: C20H23FN4O2
• 平均质量: 370.4206232
• 单一同位素质量: 370.18050422
• SMILES: c1(n(ccn1)C)C(C1CCN(Cc2nc3c(c(c2)O)cccc3F)CC1)O
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H23FN4O2/c1-24-10-7-22-20(24)19(27)13-5-8-25(9-6-13)12-14-11-17(26)15-3-2-4-16(21)18(15)23-14/h2-4,7,10-11,13,19,27H,5-6,8-9,12H2,1H3,(H,23,26)
• InChIKey: KUQBIANFURXOHE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.971069
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.45682314
• LogD (pH = 7.4): 1.8057426
• Log P: 1.886368
• 摩尔折射率: 100.2758 cm^3
• 极化性: 39.674545 Å^3
• 极化表面积: 74.41 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: 2
• Log P: 1.86
• LOG S: -2.48
• 极化表面积: 74.41 Å^2
• 可自由旋转的化学键: 4