3-fluoro-N-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide

• ChemBase ID: 522379
• Molecular Formular: C23H22F4N4O
• Molecular Mass: 446.4405928
• Monoisotopic Mass: 446.17297422
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(C(F)(F)F)cc1)NC(=O)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)C(=O)Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C23H22F4N4O/c24-19-3-1-2-17(14-19)22(32)29-21-8-11-28-31(21)20-9-12-30(13-10-20)15-16-4-6-18(7-5-16)23(25,26)27/h1-8,11,14,20H,9-10,12-13,15H2,(H,29,32)
• InChIKey: UVGXPAJUPHTJPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-fluoro-N-[1-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)-1H-pyrazol-5-yl]benzamide
• IUPAC Traditional name: 3-fluoro-N-[2-(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-4-yl)pyrazol-3-yl]benzamide
• Synonyms: 3-fluoro-N-(1-{1-[4-(trifluoromethyl)benzyl]-4-piperidinyl}-1H-pyrazol-5-yl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.071181
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5373279
• LogD (pH = 7.4): 3.298977
• Log P: 4.354111
• Molar Refractivity: 126.002 cm^3
• Polarizability: 41.842487 Å^3
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.07
• LOG S: -6.78
• Polar Surface Area: 50.16 Å^2
• Rotatable Bonds: 5