1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-diphenylpiperidine

• ChemBase ID: 560953
• Molecular Formular: C22H21F2N3O
• Molecular Mass: 381.4184464
• Monoisotopic Mass: 381.16526875
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CC(c2ccccc2)(c2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccn(n1)C(F)F)N1CCCC(C1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H21F2N3O/c23-21(24)27-15-12-19(25-27)20(28)26-14-7-13-22(16-26,17-8-3-1-4-9-17)18-10-5-2-6-11-18/h1-6,8-12,15,21H,7,13-14,16H2
• InChIKey: OLUFDIXOPRVDAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]-3,3-diphenylpiperidine
• IUPAC Traditional name: 1-[1-(difluoromethyl)pyrazole-3-carbonyl]-3,3-diphenylpiperidine
• Synonyms: 1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-3,3-diphenylpiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8726544
• LogD (pH = 7.4): 4.8726544
• Log P: 4.8726544
• Molar Refractivity: 125.1662 cm^3
• Polarizability: 38.88444 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 2.72
• LOG S: -5.35
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4