3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine

• ChemBase ID: 781991
• Molecular Formular: C20H22FN3O
• Molecular Mass: 339.4065832
• Monoisotopic Mass: 339.17469056
• SMILES: c1(c(C2CN(Cc3oc(cc3)C)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccc(o1)C
• InChI: InChI=1S/C20H22FN3O/c1-14-7-8-18(25-14)13-24-9-3-5-16(12-24)20-19(11-22-23-20)15-4-2-6-17(21)10-15/h2,4,6-8,10-11,16H,3,5,9,12-13H2,1H3,(H,22,23)
• InChIKey: GLUREBCEEZOVJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• IUPAC Traditional name: 3-[4-(3-fluorophenyl)-2H-pyrazol-3-yl]-1-[(5-methylfuran-2-yl)methyl]piperidine
• Synonyms: 3-[4-(3-fluorophenyl)-1H-pyrazol-5-yl]-1-[(5-methyl-2-furyl)methyl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291168
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.17857914
• LogD (pH = 7.4): 1.7265424
• Log P: 3.423355
• Molar Refractivity: 97.8226 cm^3
• Polarizability: 37.722454 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.04
• LOG S: -5.39
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4