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

• ChemBase ID: 782696
• Molecular Formular: C19H26FN3
• Molecular Mass: 315.4282432
• Monoisotopic Mass: 315.21107607
• SMILES: c1(c(c2ccc(cc2)F)cn[nH]1)C1CN(CC(C)(C)C)CCC1
• Canonical SMILES: Fc1ccc(cc1)c1cn[nH]c1C1CCCN(C1)CC(C)(C)C
• InChI: InChI=1S/C19H26FN3/c1-19(2,3)13-23-10-4-5-15(12-23)18-17(11-21-22-18)14-6-8-16(20)9-7-14/h6-9,11,15H,4-5,10,12-13H2,1-3H3,(H,21,22)
• InChIKey: OFFUGHOQBXGIFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.445329
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6317098
• LogD (pH = 7.4): 1.7423033
• Log P: 4.061378
• Molar Refractivity: 93.8117 cm^3
• Polarizability: 36.884068 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 4.44
• LOG S: -4.83
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4