3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase ID: 358077
• Molecular Formular: C17H23F3N4O3
• Molecular Mass: 388.3847296
• Monoisotopic Mass: 388.17222528
• SMILES: C(c1cc(NC(=O)NCCCN2CC(=O)NCC2)c(cc1)OCC)(F)(F)F
• Canonical SMILES: CCOc1ccc(cc1NC(=O)NCCCN1CCNC(=O)C1)C(F)(F)F
• InChI: InChI=1S/C17H23F3N4O3/c1-2-27-14-5-4-12(17(18,19)20)10-13(14)23-16(26)22-6-3-8-24-9-7-21-15(25)11-24/h4-5,10H,2-3,6-9,11H2,1H3,(H,21,25)(H2,22,23,26)
• InChIKey: NNNQYSOOFSOECZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 3-[2-ethoxy-5-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• Synonyms: N-[2-ethoxy-5-(trifluoromethyl)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.847865
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.16544351
• LogD (pH = 7.4): 0.95060587
• Log P: 0.97986794
• Molar Refractivity: 95.3989 cm^3
• Polarizability: 34.975117 Å^3
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.09
• LOG S: -3.82
• Polar Surface Area: 82.7 Å^2
• Rotatable Bonds: 8