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

• ChemBase ID: 775034
• Molecular Formular: C18H24F3N3O3
• Molecular Mass: 387.3966696
• Monoisotopic Mass: 387.1769763
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOC)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: COCCCNC(=O)CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C18H24F3N3O3/c1-27-9-3-6-22-16(25)11-15-17(26)23-7-8-24(15)12-13-4-2-5-14(10-13)18(19,20)21/h2,4-5,10,15H,3,6-9,11-12H2,1H3,(H,22,25)(H,23,26)
• InChIKey: XZBRUEPSDKBVCO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.549108
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.6214363
• LogD (pH = 7.4): 0.8680686
• Log P: 0.8723529
• Molar Refractivity: 94.566 cm^3
• Polarizability: 35.64358 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.33
• LOG S: -1.98
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7