N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide

• ChemBase ID: 430754
• Molecular Formular: C21H29F3N4O3
• Molecular Mass: 442.4751696
• Monoisotopic Mass: 442.21917547
• SMILES: C(C1N(Cc2c(C(F)(F)F)cccc2)CCNC1=O)C(=O)N(CCN1CCOCC1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCN1CCOCC1)C)Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C21H29F3N4O3/c1-26(8-9-27-10-12-31-13-11-27)19(29)14-18-20(30)25-6-7-28(18)15-16-4-2-3-5-17(16)21(22,23)24/h2-5,18H,6-15H2,1H3,(H,25,30)
• InChIKey: SDVRWXIRNSTRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-[2-(morpholin-4-yl)ethyl]-2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-methyl-N-[2-(4-morpholinyl)ethyl]-2-{3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.716149
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.4267126
• LogD (pH = 7.4): 0.8359398
• Log P: 0.8831888
• Molar Refractivity: 110.6474 cm^3
• Polarizability: 41.92344 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.88
• LOG S: 0.7
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 7