N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide

• ChemBase ID: 571936
• Molecular Formular: C19H24ClF3N2O2
• Molecular Mass: 404.8542696
• Monoisotopic Mass: 404.14784036
• SMILES: N1(C(=O)CCC(F)(F)F)CC(CCC(=O)NCc2c(Cl)cccc2)CCC1
• Canonical SMILES: O=C(NCc1ccccc1Cl)CCC1CCCN(C1)C(=O)CCC(F)(F)F
• InChI: InChI=1S/C19H24ClF3N2O2/c20-16-6-2-1-5-15(16)12-24-17(26)8-7-14-4-3-11-25(13-14)18(27)9-10-19(21,22)23/h1-2,5-6,14H,3-4,7-13H2,(H,24,26)
• InChIKey: GIANCYPICSAOMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• IUPAC Traditional name: N-[(2-chlorophenyl)methyl]-3-[1-(4,4,4-trifluorobutanoyl)piperidin-3-yl]propanamide
• Synonyms: N-(2-chlorobenzyl)-3-[1-(4,4,4-trifluorobutanoyl)-3-piperidinyl]propanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.201032
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2818153
• LogD (pH = 7.4): 3.2818155
• Log P: 3.2818155
• Molar Refractivity: 97.8878 cm^3
• Polarizability: 37.149315 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 1.94
• LOG S: -5.21
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 7