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

• ChemBase ID: 638610
• Molecular Formular: C22H22FN3O2
• Molecular Mass: 379.4273832
• Monoisotopic Mass: 379.16960518
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(Cc2c3OCOc3ccc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)Cc1cccc2c1OCO2
• InChI: InChI=1S/C22H22FN3O2/c23-18-8-6-15(7-9-18)19-11-24-25-21(19)16-4-2-10-26(12-16)13-17-3-1-5-20-22(17)28-14-27-20/h1,3,5-9,11,16H,2,4,10,12-14H2,(H,24,25)
• InChIKey: DGFCHEXZSXQXTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445271
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.74805176
• LogD (pH = 7.4): 2.4477046
• Log P: 3.7867806
• Molar Refractivity: 106.0489 cm^3
• Polarizability: 41.551823 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: -4.99
• Polar Surface Area: 50.38 Å^2
• Rotatable Bonds: 4