3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2H-chromen-2-one

• ChemBase ID: 551899
• Molecular Formular: C23H18F3NO4
• Molecular Mass: 429.3885296
• Monoisotopic Mass: 429.11879272
• SMILES: c1(C(=O)N2CC(C(=O)c3ccc(C(F)(F)F)cc3)CCC2)c(=O)oc2c(c1)cccc2
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)C1CCCN(C1)C(=O)c1cc2ccccc2oc1=O
• InChI: InChI=1S/C23H18F3NO4/c24-23(25,26)17-9-7-14(8-10-17)20(28)16-5-3-11-27(13-16)21(29)18-12-15-4-1-2-6-19(15)31-22(18)30/h1-2,4,6-10,12,16H,3,5,11,13H2
• InChIKey: APLHOBAHTNGUMA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}-2H-chromen-2-one
• IUPAC Traditional name: 3-{3-[4-(trifluoromethyl)benzoyl]piperidine-1-carbonyl}chromen-2-one
• Synonyms: 3-({3-[4-(trifluoromethyl)benzoyl]-1-piperidinyl}carbonyl)-2H-chromen-2-one

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.350386
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8721178
• LogD (pH = 7.4): 3.8721178
• Log P: 3.8721178
• Molar Refractivity: 107.2572 cm^3
• Polarizability: 39.809788 Å^3
• Polar Surface Area: 63.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 3.54
• LOG S: -5.21
• Polar Surface Area: 67.59 Å^2
• Rotatable Bonds: 3