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

• ChemBase ID: 607981
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(c(C2CN(Cc3cocc3)CCC2)[nH]nc1)c1c(C)cccc1
• Canonical SMILES: Cc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccoc1
• InChI: InChI=1S/C20H23N3O/c1-15-5-2-3-7-18(15)19-11-21-22-20(19)17-6-4-9-23(13-17)12-16-8-10-24-14-16/h2-3,5,7-8,10-11,14,17H,4,6,9,12-13H2,1H3,(H,21,22)
• InChIKey: GUWBSLBRSFIDSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.417177
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.48648107
• LogD (pH = 7.4): 2.091647
• Log P: 3.6745121
• Molar Refractivity: 97.6202 cm^3
• Polarizability: 38.111572 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: 3.55
• LOG S: -3.96
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4