3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea

• ChemBase ID: 379309
• Molecular Formular: C15H17F5N4O2
• Molecular Mass: 380.313096
• Monoisotopic Mass: 380.1271669
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)NCCCN2CC(=O)NCC2)c(c1)F)F
• Canonical SMILES: O=C(Nc1cc(F)c(cc1F)C(F)(F)F)NCCCN1CCNC(=O)C1
• InChI: InChI=1S/C15H17F5N4O2/c16-10-7-12(11(17)6-9(10)15(18,19)20)23-14(26)22-2-1-4-24-5-3-21-13(25)8-24/h6-7H,1-5,8H2,(H,21,25)(H2,22,23,26)
• InChIKey: ZCDLFFPZXGXNCA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• IUPAC Traditional name: 3-[2,5-difluoro-4-(trifluoromethyl)phenyl]-1-[3-(3-oxopiperazin-1-yl)propyl]urea
• Synonyms: N-[2,5-difluoro-4-(trifluoromethyl)phenyl]-N'-[3-(3-oxopiperazin-1-yl)propyl]urea

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.272354
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.25171012
• LogD (pH = 7.4): 1.0368316
• Log P: 1.0661352
• Molar Refractivity: 84.6199 cm^3
• Polarizability: 30.315166 Å^3
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 3
• Log P: 1.01
• LOG S: -2.83
• Polar Surface Area: 73.47 Å^2
• Rotatable Bonds: 6