8-fluoro-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}quinoline

• ChemBase ID: 770268
• Molecular Formular: C23H23FN2O2
• Molecular Mass: 378.4393232
• Monoisotopic Mass: 378.17435621
• SMILES: n1c2c(F)cccc2ccc1CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C23H23FN2O2/c1-28-20-8-2-6-17(13-20)23(27)18-7-4-12-26(14-18)15-19-11-10-16-5-3-9-21(24)22(16)25-19/h2-3,5-6,8-11,13,18H,4,7,12,14-15H2,1H3
• InChIKey: IHHKYQMSNPHQLI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-fluoro-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}quinoline
• IUPAC Traditional name: 8-fluoro-2-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}quinoline
• Synonyms: {1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}(3-methoxyphenyl)methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.348858
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.7651324
• LogD (pH = 7.4): 4.016327
• Log P: 4.122057
• Molar Refractivity: 106.7244 cm^3
• Polarizability: 42.451717 Å^3
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 4.45
• LOG S: -3.5
• Polar Surface Area: 42.43 Å^2
• Rotatable Bonds: 4