N-(3-acetylphenyl)-3-(2,5-difluorobenzoyl)piperidine-1-carboxamide

• ChemBase ID: 370845
• Molecular Formular: C21H20F2N2O3
• Molecular Mass: 386.3919064
• Monoisotopic Mass: 386.14419895
• SMILES: C(=O)(N1CC(C(=O)c2c(ccc(c2)F)F)CCC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: Fc1ccc(c(c1)C(=O)C1CCCN(C1)C(=O)Nc1cccc(c1)C(=O)C)F
• InChI: InChI=1S/C21H20F2N2O3/c1-13(26)14-4-2-6-17(10-14)24-21(28)25-9-3-5-15(12-25)20(27)18-11-16(22)7-8-19(18)23/h2,4,6-8,10-11,15H,3,5,9,12H2,1H3,(H,24,28)
• InChIKey: YFQRYFJWUGNBAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)-3-(2,5-difluorobenzoyl)piperidine-1-carboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)-3-(2,5-difluorobenzoyl)piperidine-1-carboxamide
• Synonyms: N-(3-acetylphenyl)-3-(2,5-difluorobenzoyl)-1-piperidinecarboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.115996
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1510713
• LogD (pH = 7.4): 3.1510706
• Log P: 3.1510713
• Molar Refractivity: 102.2717 cm^3
• Polarizability: 37.60965 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.92
• LOG S: -5.52
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 4