N-[1-(1-{2-[3-(trifluoromethyl)phenyl]acetyl}piperidin-4-yl)-1H-pyrazol-5-yl]acetamide

• ChemBase ID: 328509
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: c1(n(ncc1)C1CCN(C(=O)Cc2cc(C(F)(F)F)ccc2)CC1)NC(=O)C
• Canonical SMILES: CC(=O)Nc1ccnn1C1CCN(CC1)C(=O)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N4O2/c1-13(27)24-17-5-8-23-26(17)16-6-9-25(10-7-16)18(28)12-14-3-2-4-15(11-14)19(20,21)22/h2-5,8,11,16H,6-7,9-10,12H2,1H3,(H,24,27)
• InChIKey: YOSYVVWBMBUALQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.613112
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6939209
• LogD (pH = 7.4): 1.6939948
• Log P: 1.6939961
• Molar Refractivity: 109.4956 cm^3
• Polarizability: 36.12583 Å^3
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.96
• LOG S: -5.64
• Polar Surface Area: 67.23 Å^2
• Rotatable Bonds: 4