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

• ChemBase ID: 351067
• Molecular Formular: C21H22FN3O2
• Molecular Mass: 367.4166832
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 6-fluoro-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 6-fluoro-2-{[3-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.948583
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.652883
• LogD (pH = 7.4): 2.8906102
• Log P: 2.9997673
• Molar Refractivity: 100.3853 cm^3
• Polarizability: 40.262276 Å^3
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.78
• LOG S: -1.95
• Polar Surface Area: 58.48 Å^2
• Rotatable Bonds: 5