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

• ChemBase ID: 334591
• Molecular Formular: C19H25F2N3
• Molecular Mass: 333.4187064
• Monoisotopic Mass: 333.20165426
• SMILES: c1(c(C2CN(CC(C)(C)C)CCC2)[nH]nc1)c1c(ccc(c1)F)F
• Canonical SMILES: Fc1ccc(c(c1)c1cn[nH]c1C1CCCN(C1)CC(C)(C)C)F
• InChI: InChI=1S/C19H25F2N3/c1-19(2,3)12-24-8-4-5-13(11-24)18-16(10-22-23-18)15-9-14(20)6-7-17(15)21/h6-7,9-10,13H,4-5,8,11-12H2,1-3H3,(H,22,23)
• InChIKey: XJXPPIYWHBZEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.94623
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.79931515
• LogD (pH = 7.4): 2.0184016
• Log P: 4.20408
• Molar Refractivity: 94.0281 cm^3
• Polarizability: 36.52262 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: 4.59
• LOG S: -4.9
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 4