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

• ChemBase ID: 660786
• Molecular Formular: C23H23N3O
• Molecular Mass: 357.44822
• Monoisotopic Mass: 357.18411237
• SMILES: c1(c(C2CN(Cc3occc3)CCC2)[nH]nc1)c1c2c(ccc1)cccc2
• Canonical SMILES: C1CN(Cc2ccco2)CC(C1)c1[nH]ncc1c1cccc2c1cccc2
• InChI: InChI=1S/C23H23N3O/c1-2-10-20-17(6-1)7-3-11-21(20)22-14-24-25-23(22)18-8-4-12-26(15-18)16-19-9-5-13-27-19/h1-3,5-7,9-11,13-14,18H,4,8,12,15-16H2,(H,24,25)
• InChIKey: FPJFHDPYOPGNKR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.247538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.8181099
• LogD (pH = 7.4): 2.3569503
• Log P: 4.0705686
• Molar Refractivity: 108.9067 cm^3
• Polarizability: 43.937737 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: 4.53
• LOG S: -4.8
• Polar Surface Area: 45.06 Å^2
• Rotatable Bonds: 4