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

• ChemBase ID: 728583
• Molecular Formular: C22H27F2N3O2
• Molecular Mass: 403.4654864
• Monoisotopic Mass: 403.20713356
• SMILES: c1(c(OC(F)F)cccc1)CN1CCC(CCC(=O)NCc2cnccc2)CC1
• Canonical SMILES: O=C(NCc1cccnc1)CCC1CCN(CC1)Cc1ccccc1OC(F)F
• InChI: InChI=1S/C22H27F2N3O2/c23-22(24)29-20-6-2-1-5-19(20)16-27-12-9-17(10-13-27)7-8-21(28)26-15-18-4-3-11-25-14-18/h1-6,11,14,17,22H,7-10,12-13,15-16H2,(H,26,28)
• InChIKey: NQAYPFNEWALTPU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.3385725
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.71432656
• LogD (pH = 7.4): 2.5556953
• Log P: 3.3135445
• Molar Refractivity: 107.8054 cm^3
• Polarizability: 41.37012 Å^3
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.81
• LOG S: -4.25
• Polar Surface Area: 54.46 Å^2
• Rotatable Bonds: 9