6-fluoro-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol

• ChemBase编号: 351067
• 分子式: C21H22FN3O2
• 平均质量: 367.4166832
• 单一同位素质量: 367.16960518
• SMILES: c12c(nc(cc1O)CN1CC(OCc3ncccc3)CCC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)OCc1ccccn1
• InChI: InChI=1S/C21H22FN3O2/c22-15-6-7-20-19(10-15)21(26)11-17(24-20)12-25-9-3-5-18(13-25)27-14-16-4-1-2-8-23-16/h1-2,4,6-8,10-11,18H,3,5,9,12-14H2,(H,24,26)
• InChIKey: CPBWPWQNBOKBAF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.948583
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.652883
• LogD (pH = 7.4): 2.8906102
• Log P: 2.9997673
• 摩尔折射率: 100.3853 cm^3
• 极化性: 40.262276 Å^3
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.78
• LOG S: -1.95
• 极化表面积: 58.48 Å^2
• 可自由旋转的化学键: 5