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

• ChemBase ID: 712616
• Molecular Formular: C20H21FN4O
• Molecular Mass: 352.4053432
• Monoisotopic Mass: 352.16993953
• SMILES: c12c(nc(cc1O)CN1CCC(Nc3ncccc3)CC1)ccc(c2)F
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCC(CC1)Nc1ccccn1
• InChI: InChI=1S/C20H21FN4O/c21-14-4-5-18-17(11-14)19(26)12-16(23-18)13-25-9-6-15(7-10-25)24-20-3-1-2-8-22-20/h1-5,8,11-12,15H,6-7,9-10,13H2,(H,22,24)(H,23,26)
• InChIKey: DFCWCCGBCLFZHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.954348
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.46783087
• LogD (pH = 7.4): 2.473584
• Log P: 2.6523514
• Molar Refractivity: 100.0685 cm^3
• Polarizability: 38.874054 Å^3
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.18
• LOG S: -3.48
• Polar Surface Area: 61.28 Å^2
• Rotatable Bonds: 4