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

• ChemBase ID: 825278
• Molecular Formular: C20H26F3N3O3
• Molecular Mass: 413.4339496
• Monoisotopic Mass: 413.19262637
• SMILES: C(C(=O)N(C1CCOCC1)C)C1N(Cc2cc(C(F)(F)F)ccc2)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C1CCOCC1)C)Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H26F3N3O3/c1-25(16-5-9-29-10-6-16)18(27)12-17-19(28)24-7-8-26(17)13-14-3-2-4-15(11-14)20(21,22)23/h2-4,11,16-17H,5-10,12-13H2,1H3,(H,24,28)
• InChIKey: WSTQBVITPZRVLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(oxan-4-yl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• IUPAC Traditional name: N-methyl-N-(oxan-4-yl)-2-(3-oxo-1-{[3-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamide
• Synonyms: N-methyl-2-{3-oxo-1-[3-(trifluoromethyl)benzyl]-2-piperazinyl}-N-(tetrahydro-2H-pyran-4-yl)acetamide

CALCULATED PROPERTIES

JChem

• Log P: 1.0442308
• Molar Refractivity: 102.0293 cm^3
• Polarizability: 38.576138 Å^3
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 12.725793
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.76889867
• LogD (pH = 7.4): 1.039396

供应商提供(Chembridge)

• Log P: 1.8
• LOG S: -1.75
• Polar Surface Area: 61.88 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 1