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

• ChemBase ID: 326040
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: c1(c(C2CN(Cc3occc3)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H20FN3O/c20-18-8-2-1-7-16(18)17-11-21-22-19(17)14-5-3-9-23(12-14)13-15-6-4-10-24-15/h1-2,4,6-8,10-11,14H,3,5,9,12-13H2,(H,21,22)
• InChIKey: LRUIPOAQDPURNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Donor: 1
• LogD (pH = 5.5): 0.071778245
• LogD (pH = 7.4): 1.7058398
• Log P: 3.2237937
• Molar Refractivity: 92.6729 cm^3
• Polarizability: 35.961285 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.315442
• H Acceptors: 2

供应商提供(Chembridge)

• H Donor: 1
• Log P: 3.54
• LOG S: -4.3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• H Acceptors: 3