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

• ChemBase ID: 792861
• Molecular Formular: C22H28F3N3O2
• Molecular Mass: 423.4718296
• Monoisotopic Mass: 423.21336181
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC1=CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCCC1=CCCCC1
• InChI: InChI=1S/C22H28F3N3O2/c23-22(24,25)18-9-5-4-8-17(18)15-28-13-12-27-21(30)19(28)14-20(29)26-11-10-16-6-2-1-3-7-16/h4-6,8-9,19H,1-3,7,10-15H2,(H,26,29)(H,27,30)
• InChIKey: RKVPBPWWZCBFJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.65177
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.6030545
• LogD (pH = 7.4): 2.928433
• Log P: 2.9346874
• Molar Refractivity: 109.9301 cm^3
• Polarizability: 41.22164 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.48
• LOG S: -3.02
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7