N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide

• ChemBase ID: 734661
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: C(c1cc(C(=O)C2CN(CC(=O)Nc3cn(nc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(Nc1cnn(c1)C)CN1CCCC(C1)C(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-25-11-16(9-23-25)24-17(27)12-26-7-3-5-14(10-26)18(28)13-4-2-6-15(8-13)19(20,21)22/h2,4,6,8-9,11,14H,3,5,7,10,12H2,1H3,(H,24,27)
• InChIKey: HKBVTAMQZKLYMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide
• IUPAC Traditional name: N-(1-methylpyrazol-4-yl)-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide
• Synonyms: N-(1-methyl-1H-pyrazol-4-yl)-2-{3-[3-(trifluoromethyl)benzoyl]piperidin-1-yl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.434823
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6039158
• LogD (pH = 7.4): 2.364137
• Log P: 2.3914204
• Molar Refractivity: 111.2721 cm^3
• Polarizability: 36.39498 Å^3
• Polar Surface Area: 67.23 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: 3.08
• LOG S: -4.71
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5