N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide

• ChemBase ID: 536027
• Molecular Formular: C14H16F5N3O
• Molecular Mass: 337.288356
• Monoisotopic Mass: 337.12135325
• SMILES: c1(C(F)(F)F)c(cc(NC(=O)N2CC(NCC2)CC)cc1F)F
• Canonical SMILES: CCC1NCCN(C1)C(=O)Nc1cc(F)c(c(c1)F)C(F)(F)F
• InChI: InChI=1S/C14H16F5N3O/c1-2-8-7-22(4-3-20-8)13(23)21-9-5-10(15)12(11(16)6-9)14(17,18)19/h5-6,8,20H,2-4,7H2,1H3,(H,21,23)
• InChIKey: WLFBXEQPMGBOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide
• IUPAC Traditional name: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide
• Synonyms: N-[3,5-difluoro-4-(trifluoromethyl)phenyl]-3-ethylpiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.435931
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.43384328
• LogD (pH = 7.4): 2.167777
• Log P: 2.891184
• Molar Refractivity: 75.4958 cm^3
• Polarizability: 27.14461 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 2
• Log P: 3.31
• LOG S: -4.49
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3