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

• ChemBase ID: 316148
• Molecular Formular: C19H20FN3O
• Molecular Mass: 325.3800032
• Monoisotopic Mass: 325.1590405
• SMILES: c1(c(C2CN(Cc3occc3)CCC2)[nH]nc1)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)c1cn[nH]c1C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C19H20FN3O/c20-16-6-1-4-14(10-16)18-11-21-22-19(18)15-5-2-8-23(12-15)13-17-7-3-9-24-17/h1,3-4,6-7,9-11,15H,2,5,8,12-13H2,(H,21,22)
• InChIKey: CTSYILICOQCVRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.291167
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.03877936
• LogD (pH = 7.4): 1.6465594
• Log P: 3.2237937
• Molar Refractivity: 92.6729 cm^3
• Polarizability: 35.956257 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: 3.54
• LOG S: -4.6
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4