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

• ChemBase ID: 388992
• Molecular Formular: C21H28F3N3O3
• Molecular Mass: 427.4605296
• Monoisotopic Mass: 427.20827643
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCC1(O)CCCCC1)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)NCC1(O)CCCCC1
• InChI: InChI=1S/C21H28F3N3O3/c22-21(23,24)16-7-3-2-6-15(16)13-27-11-10-25-19(29)17(27)12-18(28)26-14-20(30)8-4-1-5-9-20/h2-3,6-7,17,30H,1,4-5,8-14H2,(H,25,29)(H,26,28)
• InChIKey: YESJPKNAGUEMLB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.687703
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5606748
• LogD (pH = 7.4): 1.8860554
• Log P: 1.8923059
• Molar Refractivity: 105.8532 cm^3
• Polarizability: 40.32794 Å^3
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 3.48
• LOG S: -2.17
• Polar Surface Area: 81.67 Å^2
• Rotatable Bonds: 6