3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 531766
• Molecular Formular: C19H21F3N4O2
• Molecular Mass: 394.3908496
• Monoisotopic Mass: 394.16166059
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)c1c[nH]nc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)c1c[nH]nc1
• InChI: InChI=1S/C19H21F3N4O2/c20-19(21,22)15-4-6-16(7-5-15)25-17(27)8-3-13-2-1-9-26(12-13)18(28)14-10-23-24-11-14/h4-7,10-11,13H,1-3,8-9,12H2,(H,23,24)(H,25,27)
• InChIKey: KOOFBIKTECOGMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(1H-pyrazole-4-carbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-[1-(1H-pyrazol-4-ylcarbonyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 9.972803
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6717737
• LogD (pH = 7.4): 2.6706557
• Log P: 2.671807
• Molar Refractivity: 100.3492 cm^3
• Polarizability: 35.932095 Å^3
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.39
• LOG S: -4.12
• Polar Surface Area: 78.09 Å^2
• Rotatable Bonds: 6