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

• ChemBase ID: 834406
• Molecular Formular: C20H24FN3O3
• Molecular Mass: 373.4212632
• Monoisotopic Mass: 373.18016986
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cc(cc3)F)CCC1)N1CCOCC1
• Canonical SMILES: Fc1ccc2c(c1)c(O)cc(n2)CN1CCCC(C1)C(=O)N1CCOCC1
• InChI: InChI=1S/C20H24FN3O3/c21-15-3-4-18-17(10-15)19(25)11-16(22-18)13-23-5-1-2-14(12-23)20(26)24-6-8-27-9-7-24/h3-4,10-11,14H,1-2,5-9,12-13H2,(H,22,25)
• InChIKey: ZKNBPRQOUFGAFQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972544
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.2739558
• LogD (pH = 7.4): 1.3162905
• Log P: 1.6438329
• Molar Refractivity: 99.1151 cm^3
• Polarizability: 39.43043 Å^3
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.11
• LOG S: -3.73
• Polar Surface Area: 65.9 Å^2
• Rotatable Bonds: 3