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

• ChemBase ID: 436763
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(C2CN(Cc3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1c(F)cccc1
• Canonical SMILES: Fc1ccccc1c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H22FN3O2/c23-19-6-2-1-5-17(19)18-11-24-25-22(18)16-4-3-9-26(13-16)12-15-7-8-20-21(10-15)28-14-27-20/h1-2,5-8,10-11,16H,3-4,9,12-14H2,(H,24,25)
• InChIKey: RHRUWQLMSIQNGC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.315456
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.7169068
• LogD (pH = 7.4): 2.401639
• Log P: 3.7867806
• Molar Refractivity: 106.0489 cm^3
• Polarizability: 41.559376 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.93
• LOG S: -4.43
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4