6-fluoro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 633388
• 分子式: C20H21FN4O2
• 平均质量: 368.4047432
• 单一同位素质量: 368.16485415
• SMILES: c1(C(=O)C2CN(Cc3nc4c(c(c3)O)cc(cc4)F)CCC2)n(ccn1)C
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)C(=O)c1nccn1C
• InChI: InChI=1S/C20H21FN4O2/c1-24-8-6-22-20(24)19(27)13-3-2-7-25(11-13)12-15-10-18(26)16-9-14(21)4-5-17(16)23-15/h4-6,8-10,13H,2-3,7,11-12H2,1H3,(H,23,26)
• InChIKey: WYKXXOYVXNBNPH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-fluoro-2-{[3-(1-methyl-1H-imidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC传统名: 6-fluoro-2-{[3-(1-methylimidazole-2-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• 别名: {1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-3-yl}(1-methyl-1H-imidazol-2-yl)methanone

理论计算性质

JChem

• Acid pKa: 9.9442
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4166346
• LogD (pH = 7.4): 2.4036694
• Log P: 2.4589138
• 摩尔折射率: 99.5708 cm^3
• 极化性: 39.117176 Å^3
• 极化表面积: 71.25 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: 2.09
• LOG S: -2.66
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 4