3-(4-benzyl-1H-pyrazol-5-yl)-1-(furan-2-ylmethyl)piperidine

• ChemBase ID: 685801
• Molecular Formular: C20H23N3O
• Molecular Mass: 321.41612
• Monoisotopic Mass: 321.18411237
• SMILES: c1(c(C2CN(Cc3occc3)CCC2)[nH]nc1)Cc1ccccc1
• Canonical SMILES: c1ccc(cc1)Cc1cn[nH]c1C1CCCN(C1)Cc1ccco1
• InChI: InChI=1S/C20H23N3O/c1-2-6-16(7-3-1)12-18-13-21-22-20(18)17-8-4-10-23(14-17)15-19-9-5-11-24-19/h1-3,5-7,9,11,13,17H,4,8,10,12,14-15H2,(H,21,22)
• InChIKey: HGAHWGBYEUHTJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.995931
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.4666981
• LogD (pH = 7.4): 2.15693
• Log P: 3.5256605
• Molar Refractivity: 97.0575 cm^3
• Polarizability: 36.72432 Å^3
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.55
• LOG S: -3.86
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 5