N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 545521
• Molecular Formular: C18H26FN3O2
• Molecular Mass: 335.4163432
• Monoisotopic Mass: 335.20090531
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCc1ccc(F)cc1)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCCc1ccc(cc1)F)C
• InChI: InChI=1S/C18H26FN3O2/c1-13(2)12-22-10-9-21-18(24)16(22)11-17(23)20-8-7-14-3-5-15(19)6-4-14/h3-6,13,16H,7-12H2,1-2H3,(H,20,23)(H,21,24)
• InChIKey: MQDWEBUCWJJAKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: N-[2-(4-fluorophenyl)ethyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• Synonyms: N-[2-(4-fluorophenyl)ethyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.163432
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26575282
• LogD (pH = 7.4): 1.3413517
• Log P: 1.6571865
• Molar Refractivity: 91.399 cm^3
• Polarizability: 35.31343 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 2.94
• LOG S: -1.93
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6