N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide

• ChemBase ID: 317147
• Molecular Formular: C21H23F3N2O
• Molecular Mass: 376.4153296
• Monoisotopic Mass: 376.17624803
• SMILES: C(=O)(c1c(C(F)(F)F)cccc1)NC1CN(CCc2ccccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(F)(F)F)NC1CCCN(C1)CCc1ccccc1
• InChI: InChI=1S/C21H23F3N2O/c22-21(23,24)19-11-5-4-10-18(19)20(27)25-17-9-6-13-26(15-17)14-12-16-7-2-1-3-8-16/h1-5,7-8,10-11,17H,6,9,12-15H2,(H,25,27)
• InChIKey: FZGHPMPQRAWOLJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• IUPAC Traditional name: N-[1-(2-phenylethyl)piperidin-3-yl]-2-(trifluoromethyl)benzamide
• Synonyms: N-[1-(2-phenylethyl)-3-piperidinyl]-2-(trifluoromethyl)benzamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.25715
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7602686
• LogD (pH = 7.4): 3.5341816
• Log P: 4.422754
• Molar Refractivity: 100.6047 cm^3
• Polarizability: 37.330082 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 3.83
• LOG S: -4.86
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 5