4,4-difluoro-1-{[3-(3-methylphenyl)-1-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}piperidine

• ChemBase ID: 473131
• Molecular Formular: C23H25F2N3
• Molecular Mass: 381.4615064
• Monoisotopic Mass: 381.20165426
• SMILES: c1(c(nn(c1)c1ccc(cc1)C)c1cc(ccc1)C)CN1CCC(CC1)(F)F
• Canonical SMILES: Cc1cccc(c1)c1nn(cc1CN1CCC(CC1)(F)F)c1ccc(cc1)C
• InChI: InChI=1S/C23H25F2N3/c1-17-6-8-21(9-7-17)28-16-20(15-27-12-10-23(24,25)11-13-27)22(26-28)19-5-3-4-18(2)14-19/h3-9,14,16H,10-13,15H2,1-2H3
• InChIKey: UJMJRHGKUOWVRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.556876
• LogD (pH = 7.4): 5.329553
• Log P: 6.1301036
• Molar Refractivity: 109.4116 cm^3
• Polarizability: 43.0952 Å^3

供应商提供(Chembridge)

• Polar Surface Area: 21.06 Å^2
• Rotatable Bonds: 4
• H Acceptors: 2
• H Donor: 0
• Log P: 4.3
• LOG S: -4.64