N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

• ChemBase ID: 597146
• Molecular Formular: C16H20F3N3O4
• Molecular Mass: 375.3429096
• Monoisotopic Mass: 375.1405908
• SMILES: C(=O)(N1C(C(=O)NCC1)CCO)Nc1cc(C(F)(F)F)c(cc1)OCC
• Canonical SMILES: OCCC1C(=O)NCCN1C(=O)Nc1ccc(c(c1)C(F)(F)F)OCC
• InChI: InChI=1S/C16H20F3N3O4/c1-2-26-13-4-3-10(9-11(13)16(17,18)19)21-15(25)22-7-6-20-14(24)12(22)5-8-23/h3-4,9,12,23H,2,5-8H2,1H3,(H,20,24)(H,21,25)
• InChIKey: LYYIQIIIMLQSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• IUPAC Traditional name: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide
• Synonyms: N-[4-ethoxy-3-(trifluoromethyl)phenyl]-2-(2-hydroxyethyl)-3-oxopiperazine-1-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.094715
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7067537
• LogD (pH = 7.4): 0.706746
• Log P: 0.7067538
• Molar Refractivity: 88.3141 cm^3
• Polarizability: 32.347614 Å^3
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 0.62
• LOG S: -2.47
• Polar Surface Area: 90.9 Å^2
• Rotatable Bonds: 6