N-cyclohexyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 459339
• Molecular Formular: C20H26F3N3O2
• Molecular Mass: 397.4345496
• Monoisotopic Mass: 397.19771175
• SMILES: N1(C(C(=O)NCC1)CC(=O)NC1CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NC1CCCCC1
• InChI: InChI=1S/C20H26F3N3O2/c21-20(22,23)16-9-5-4-6-14(16)13-26-11-10-24-19(28)17(26)12-18(27)25-15-7-2-1-3-8-15/h4-6,9,15,17H,1-3,7-8,10-13H2,(H,24,28)(H,25,27)
• InChIKey: LCFWTKVXUUNAHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-cyclohexyl-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-cyclohexyl-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.765689
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.345841
• LogD (pH = 7.4): 2.6528852
• Log P: 2.6586392
• Molar Refractivity: 99.6713 cm^3
• Polarizability: 37.824116 Å^3
• Polar Surface Area: 61.44 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: 3.81
• LOG S: -2.37
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 5