3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide

• ChemBase ID: 535134
• Molecular Formular: C23H23F3N2O3
• Molecular Mass: 432.4355296
• Monoisotopic Mass: 432.16607727
• SMILES: C(=O)(N1CC(CCC(=O)Nc2ccc(C(F)(F)F)cc2)CCC1)C(=O)c1ccccc1
• Canonical SMILES: O=C(Nc1ccc(cc1)C(F)(F)F)CCC1CCCN(C1)C(=O)C(=O)c1ccccc1
• InChI: InChI=1S/C23H23F3N2O3/c24-23(25,26)18-9-11-19(12-10-18)27-20(29)13-8-16-5-4-14-28(15-16)22(31)21(30)17-6-2-1-3-7-17/h1-3,6-7,9-12,16H,4-5,8,13-15H2,(H,27,29)
• InChIKey: QMOCNCFVKHKZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• IUPAC Traditional name: 3-[1-(2-oxo-2-phenylacetyl)piperidin-3-yl]-N-[4-(trifluoromethyl)phenyl]propanamide
• Synonyms: 3-{1-[oxo(phenyl)acetyl]-3-piperidinyl}-N-[4-(trifluoromethyl)phenyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.151674
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.227282
• LogD (pH = 7.4): 4.227282
• Log P: 4.227282
• Molar Refractivity: 111.6033 cm^3
• Polarizability: 41.120235 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.94
• LOG S: -6.49
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 6