2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline

• ChemBase ID: 586118
• Molecular Formular: C24H25FN2O3
• Molecular Mass: 408.4653032
• Monoisotopic Mass: 408.18492089
• SMILES: c1(C(=O)C2CN(Cc3nc4c(F)cccc4cc3)CCC2)c(cc(cc1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)OC)C(=O)C1CCCN(C1)Cc1ccc2c(n1)c(F)ccc2
• InChI: InChI=1S/C24H25FN2O3/c1-29-19-10-11-20(22(13-19)30-2)24(28)17-6-4-12-27(14-17)15-18-9-8-16-5-3-7-21(25)23(16)26-18/h3,5,7-11,13,17H,4,6,12,14-15H2,1-2H3
• InChIKey: BOXKXQLWBIXHGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline
• IUPAC Traditional name: 2-{[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]methyl}-8-fluoroquinoline
• Synonyms: (2,4-dimethoxyphenyl){1-[(8-fluoro-2-quinolinyl)methyl]-3-piperidinyl}methanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.207798
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8025007
• LogD (pH = 7.4): 3.895869
• Log P: 3.9643857
• Molar Refractivity: 113.1876 cm^3
• Polarizability: 44.964134 Å^3
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 4.47
• LOG S: -3.37
• Polar Surface Area: 51.66 Å^2
• Rotatable Bonds: 4