1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

• ChemBase ID: 547018
• Molecular Formular: C22H21F4N3
• Molecular Mass: 403.4158528
• Monoisotopic Mass: 403.16716057
• SMILES: n1(nc(c(c1)CN1CCC(CC1)(F)F)c1c(C)cccc1)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1cc(c(n1)c1ccccc1C)CN1CCC(CC1)(F)F
• InChI: InChI=1S/C22H21F4N3/c1-15-4-2-3-5-18(15)21-16(13-28-10-8-22(25,26)9-11-28)14-29(27-21)20-7-6-17(23)12-19(20)24/h2-7,12,14H,8-11,13H2,1H3
• InChIKey: JJANTIMSLYZROO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• IUPAC Traditional name: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)pyrazol-4-yl]methyl}-4,4-difluoropiperidine
• Synonyms: 1-{[1-(2,4-difluorophenyl)-3-(2-methylphenyl)-1H-pyrazol-4-yl]methyl}-4,4-difluoropiperidine

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4732683
• LogD (pH = 7.4): 5.2325535
• Log P: 5.9020863
• Molar Refractivity: 104.8032 cm^3
• Polarizability: 40.67135 Å^3
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.33
• LOG S: -4.83
• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4