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

• ChemBase ID: 398545
• Molecular Formular: C22H25F3N4O3
• Molecular Mass: 450.4541096
• Monoisotopic Mass: 450.18787534
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCOc1cnccc1)Cc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1cccc(c1)C(F)(F)F)NCCCOc1cccnc1
• InChI: InChI=1S/C22H25F3N4O3/c23-22(24,25)17-5-1-4-16(12-17)15-29-10-9-28-21(31)19(29)13-20(30)27-8-3-11-32-18-6-2-7-26-14-18/h1-2,4-7,12,14,19H,3,8-11,13,15H2,(H,27,30)(H,28,31)
• InChIKey: OXWORZRPCFPOQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.493956
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.024929
• LogD (pH = 7.4): 1.3404453
• Log P: 1.3457056
• Molar Refractivity: 111.9178 cm^3
• Polarizability: 42.43172 Å^3
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 3.35
• LOG S: -2.93
• Polar Surface Area: 83.56 Å^2
• Rotatable Bonds: 9