ethyl 3-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanoate

• ChemBase ID: 361153
• Molecular Formular: C19H24F3N3O4
• Molecular Mass: 415.4067696
• Monoisotopic Mass: 415.17189092
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCC(=O)OCC)Cc1c(C(F)(F)F)cccc1
• Canonical SMILES: CCOC(=O)CCNC(=O)CC1C(=O)NCCN1Cc1ccccc1C(F)(F)F
• InChI: InChI=1S/C19H24F3N3O4/c1-2-29-17(27)7-8-23-16(26)11-15-18(28)24-9-10-25(15)12-13-5-3-4-6-14(13)19(20,21)22/h3-6,15H,2,7-12H2,1H3,(H,23,26)(H,24,28)
• InChIKey: RDMZOFHUJCTOKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanoate
• IUPAC Traditional name: ethyl 3-[2-(3-oxo-1-{[2-(trifluoromethyl)phenyl]methyl}piperazin-2-yl)acetamido]propanoate
• Synonyms: ethyl N-({3-oxo-1-[2-(trifluoromethyl)benzyl]-2-piperazinyl}acetyl)-beta-alaninate

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.434777
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7454253
• LogD (pH = 7.4): 1.0707921
• Log P: 1.0770668
• Molar Refractivity: 98.9588 cm^3
• Polarizability: 37.619682 Å^3
• Polar Surface Area: 87.74 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: 2.88
• LOG S: -2.37
• Polar Surface Area: 87.74 Å^2
• Rotatable Bonds: 7