3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide

• ChemBase ID: 853283
• Molecular Formular: C22H25F3N2O2
• Molecular Mass: 406.4413096
• Monoisotopic Mass: 406.18681271
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: FC(Oc1ccccc1CN1CCCC(C1)CCC(=O)Nc1ccccc1F)F
• InChI: InChI=1S/C22H25F3N2O2/c23-18-8-2-3-9-19(18)26-21(28)12-11-16-6-5-13-27(14-16)15-17-7-1-4-10-20(17)29-22(24)25/h1-4,7-10,16,22H,5-6,11-15H2,(H,26,28)
• InChIKey: OAZHMMFEGYLJFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(2-fluorophenyl)propanamide
• Synonyms: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.974448
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.65744
• LogD (pH = 7.4): 4.410407
• Log P: 5.044968
• Molar Refractivity: 107.0475 cm^3
• Polarizability: 40.12132 Å^3
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.32
• LOG S: -5.51
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8