1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

• ChemBase ID: 845135
• Molecular Formular: C22H21F2N3O2
• Molecular Mass: 397.4178464
• Monoisotopic Mass: 397.16018337
• SMILES: c1(c(C2CN(Cc3cc4c(OCO4)cc3)CCC2)[nH]nc1)c1c(F)cccc1F
• Canonical SMILES: Fc1cccc(c1c1cn[nH]c1C1CCCN(C1)Cc1ccc2c(c1)OCO2)F
• InChI: InChI=1S/C22H21F2N3O2/c23-17-4-1-5-18(24)21(17)16-10-25-26-22(16)15-3-2-8-27(12-15)11-14-6-7-19-20(9-14)29-13-28-19/h1,4-7,9-10,15H,2-3,8,11-13H2,(H,25,26)
• InChIKey: WKSOWQDLBGNAGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine
• IUPAC Traditional name: 1-(2H-1,3-benzodioxol-5-ylmethyl)-3-[4-(2,6-difluorophenyl)-2H-pyrazol-3-yl]piperidine
• Synonyms: 1-(1,3-benzodioxol-5-ylmethyl)-3-[4-(2,6-difluorophenyl)-1H-pyrazol-5-yl]piperidine

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.243746
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.92306805
• LogD (pH = 7.4): 2.6361134
• Log P: 3.9294827
• Molar Refractivity: 106.2653 cm^3
• Polarizability: 41.233532 Å^3
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.09
• LOG S: -4.69
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4