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

• ChemBase ID: 551657
• Molecular Formular: C17H22F3N3O3
• Molecular Mass: 373.3700896
• Monoisotopic Mass: 373.16132624
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCO)C
• Canonical SMILES: OCCN(C(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F)C
• InChI: InChI=1S/C17H22F3N3O3/c1-22(8-9-24)15(25)10-14-16(26)21-6-7-23(14)11-12-4-2-3-5-13(12)17(18,19)20/h2-5,14,24H,6-11H2,1H3,(H,21,26)
• InChIKey: ZRYBKUMCJGXHGE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.612489
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.017453957
• LogD (pH = 7.4): 0.38544846
• Log P: 0.39294273
• Molar Refractivity: 89.8461 cm^3
• Polarizability: 33.762634 Å^3
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.97
• LOG S: -0.13
• Polar Surface Area: 72.88 Å^2
• Rotatable Bonds: 6