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

• ChemBase ID: 471198
• Molecular Formular: C20H24FN3O2
• Molecular Mass: 357.4218632
• Monoisotopic Mass: 357.18525524
• SMILES: C(=O)(C1CN(Cc2nc3c(c(c2)O)cccc3F)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)Cc1cc(O)c2c(n1)c(F)ccc2
• InChI: InChI=1S/C20H24FN3O2/c21-17-7-3-6-16-18(25)11-15(22-19(16)17)13-23-8-4-5-14(12-23)20(26)24-9-1-2-10-24/h3,6-7,11,14H,1-2,4-5,8-10,12-13H2,(H,22,25)
• InChIKey: VZYDHYBVRUCSIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• IUPAC Traditional name: 8-fluoro-2-{[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]methyl}quinolin-4-ol
• Synonyms: 8-fluoro-2-{[3-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]methyl}quinolin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.981007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6437484
• LogD (pH = 7.4): 2.0754802
• Log P: 2.2681308
• Molar Refractivity: 97.5816 cm^3
• Polarizability: 38.73221 Å^3
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.63
• LOG S: -4.05
• Polar Surface Area: 56.67 Å^2
• Rotatable Bonds: 3