3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide

• ChemBase ID: 469525
• Molecular Formular: C23H27F3N2O2
• Molecular Mass: 420.4678896
• Monoisotopic Mass: 420.20246277
• SMILES: N1(Cc2c(OC(F)F)cccc2)CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: O=C(Nc1ccc(cc1C)F)CCC1CCCN(C1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C23H27F3N2O2/c1-16-13-19(24)9-10-20(16)27-22(29)11-8-17-5-4-12-28(14-17)15-18-6-2-3-7-21(18)30-23(25)26/h2-3,6-7,9-10,13,17,23H,4-5,8,11-12,14-15H2,1H3,(H,27,29)
• InChIKey: VDYYVQFVIMVOFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• IUPAC Traditional name: 3-(1-{[2-(difluoromethoxy)phenyl]methyl}piperidin-3-yl)-N-(4-fluoro-2-methylphenyl)propanamide
• Synonyms: 3-{1-[2-(difluoromethoxy)benzyl]-3-piperidinyl}-N-(4-fluoro-2-methylphenyl)propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.6285515
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.1708608
• LogD (pH = 7.4): 4.9238386
• Log P: 5.558389
• Molar Refractivity: 112.0887 cm^3
• Polarizability: 41.876995 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: 4.77
• LOG S: -6.04
• Polar Surface Area: 41.57 Å^2
• Rotatable Bonds: 8