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

• ChemBase ID: 724916
• Molecular Formular: C17H22F3N3O2S
• Molecular Mass: 389.4356896
• Monoisotopic Mass: 389.13848262
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCSC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: CSCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C17H22F3N3O2S/c1-26-8-6-21-15(24)10-14-16(25)22-5-7-23(14)11-12-3-2-4-13(9-12)17(18,19)20/h2-4,9,14H,5-8,10-11H2,1H3,(H,21,24)(H,22,25)
• InChIKey: NEEAEXOXLOHAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.662792
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4008244
• LogD (pH = 7.4): 1.64746
• Log P: 1.6517378
• Molar Refractivity: 95.783 cm^3
• Polarizability: 36.129673 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: 2.84
• LOG S: -2.66
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6