2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide

• ChemBase ID: 673535
• Molecular Formular: C17H20FN3O2
• Molecular Mass: 317.3580032
• Monoisotopic Mass: 317.15395512
• SMILES: N1(C(CC(=O)N)CCCC1)Cc1nc2c(c(c1)O)cc(cc2)F
• Canonical SMILES: NC(=O)CC1CCCCN1Cc1cc(O)c2c(n1)ccc(c2)F
• InChI: InChI=1S/C17H20FN3O2/c18-11-4-5-15-14(7-11)16(22)8-12(20-15)10-21-6-2-1-3-13(21)9-17(19)23/h4-5,7-8,13H,1-3,6,9-10H2,(H2,19,23)(H,20,22)
• InChIKey: VNCDHTIWSGHZMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide
• IUPAC Traditional name: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide
• Synonyms: 2-{1-[(6-fluoro-4-hydroxyquinolin-2-yl)methyl]piperidin-2-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.992737
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3165958
• LogD (pH = 7.4): 1.3542873
• Log P: 1.8110924
• Molar Refractivity: 84.6155 cm^3
• Polarizability: 33.93231 Å^3
• Polar Surface Area: 79.45 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: 1.56
• LOG S: -2.85
• Polar Surface Area: 79.45 Å^2
• Rotatable Bonds: 4