3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-4H-chromen-4-one

• ChemBase ID: 726535
• Molecular Formular: C23H22FNO4
• Molecular Mass: 395.4234832
• Monoisotopic Mass: 395.15328641
• SMILES: c1(c(=O)c2c(oc1)cccc2)CN1CC(C(=O)c2c(ccc(c2)F)OC)CCC1
• Canonical SMILES: COc1ccc(cc1C(=O)C1CCCN(C1)Cc1coc2c(c1=O)cccc2)F
• InChI: InChI=1S/C23H22FNO4/c1-28-20-9-8-17(24)11-19(20)22(26)15-5-4-10-25(12-15)13-16-14-29-21-7-3-2-6-18(21)23(16)27/h2-3,6-9,11,14-15H,4-5,10,12-13H2,1H3
• InChIKey: WTSGPRMILRNZJT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}-4H-chromen-4-one
• IUPAC Traditional name: 3-{[3-(5-fluoro-2-methoxybenzoyl)piperidin-1-yl]methyl}chromen-4-one
• Synonyms: 3-{[3-(5-fluoro-2-methoxybenzoyl)-1-piperidinyl]methyl}-4H-chromen-4-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.763443
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.5101404
• LogD (pH = 7.4): 3.419839
• Log P: 3.4612942
• Molar Refractivity: 107.8713 cm^3
• Polarizability: 41.132465 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.78
• LOG S: -3.03
• Polar Surface Area: 59.75 Å^2
• Rotatable Bonds: 4