2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide

• ChemBase ID: 588093
• Molecular Formular: C18H25ClFN3O3
• Molecular Mass: 385.8608032
• Monoisotopic Mass: 385.15684758
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCOC(C)C)Cc1cc(c(cc1)Cl)F
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)NCCOC(C)C
• InChI: InChI=1S/C18H25ClFN3O3/c1-12(2)26-8-6-21-17(24)10-16-18(25)22-5-7-23(16)11-13-3-4-14(19)15(20)9-13/h3-4,9,12,16H,5-8,10-11H2,1-2H3,(H,21,24)(H,22,25)
• InChIKey: HOXGPLYUPJGGBH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-[2-(propan-2-yloxy)ethyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-chloro-3-fluorophenyl)methyl]-3-oxopiperazin-2-yl}-N-(2-isopropoxyethyl)acetamide
• Synonyms: 2-[1-(4-chloro-3-fluorobenzyl)-3-oxo-2-piperazinyl]-N-(2-isopropoxyethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.636947
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.3319547
• LogD (pH = 7.4): 1.4528813
• Log P: 1.4546742
• Molar Refractivity: 97.9155 cm^3
• Polarizability: 37.978058 Å^3
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.89
• LOG S: -2.23
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 7