3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine

• ChemBase ID: 489060
• Molecular Formular: C19H19F2N3O
• Molecular Mass: 343.3704664
• Monoisotopic Mass: 343.14961868
• SMILES: c1(c(C2CN(Cc3cocc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccoc1)F
• InChI: InChI=1S/C19H19F2N3O/c20-16-4-1-5-17(21)18(16)15-9-22-23-19(15)14-3-2-7-24(11-14)10-13-6-8-25-12-13/h1,4-6,8-9,12,14H,2-3,7,10-11H2,(H,22,23)
• InChIKey: ROZVVIDFSRLQBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(furan-3-ylmethyl)piperidine
• IUPAC Traditional name: 3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]-1-(furan-3-ylmethyl)piperidine
• Synonyms: 3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]-1-(3-furylmethyl)piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.244006
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.382634
• LogD (pH = 7.4): 2.0703251
• Log P: 3.4464946
• Molar Refractivity: 93.0118 cm^3
• Polarizability: 35.6324 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.7
• LOG S: -4.16
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4