2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide

• ChemBase ID: 405973
• Molecular Formular: C21H25F3N4O3
• Molecular Mass: 438.4434096
• Monoisotopic Mass: 438.18787534
• SMILES: c1(n(ncc1)C1CCN(C(=O)CCC(F)(F)F)CC1)NC(=O)C(c1ccccc1)OC
• Canonical SMILES: COC(c1ccccc1)C(=O)Nc1ccnn1C1CCN(CC1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C21H25F3N4O3/c1-31-19(15-5-3-2-4-6-15)20(30)26-17-8-12-25-28(17)16-9-13-27(14-10-16)18(29)7-11-21(22,23)24/h2-6,8,12,16,19H,7,9-11,13-14H2,1H3,(H,26,30)
• InChIKey: QZZUJSWAJUSWOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]-1H-pyrazol-5-yl}acetamide
• IUPAC Traditional name: 2-methoxy-2-phenyl-N-{2-[1-(4,4,4-trifluorobutanoyl)piperidin-4-yl]pyrazol-3-yl}acetamide
• Synonyms: 2-methoxy-2-phenyl-N-{1-[1-(4,4,4-trifluorobutanoyl)-4-piperidinyl]-1H-pyrazol-5-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.7076845
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0793118
• LogD (pH = 7.4): 2.0793788
• Log P: 2.0793817
• Molar Refractivity: 119.6225 cm^3
• Polarizability: 40.52867 Å^3
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.16
• LOG S: -5.54
• Polar Surface Area: 76.46 Å^2
• Rotatable Bonds: 6