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

• ChemBase ID: 523065
• Molecular Formular: C17H23ClFN3O2
• Molecular Mass: 355.8348232
• Monoisotopic Mass: 355.14628289
• SMILES: C(C(=O)N(C(C)C)C)C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(C(C)C)C)Cc1ccc(c(c1)F)Cl
• InChI: InChI=1S/C17H23ClFN3O2/c1-11(2)21(3)16(23)9-15-17(24)20-6-7-22(15)10-12-4-5-13(18)14(19)8-12/h4-5,8,11,15H,6-7,9-10H2,1-3H3,(H,20,24)
• InChIKey: YTXALEWJKSZVRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.881338
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.588569
• LogD (pH = 7.4): 1.7232993
• Log P: 1.7253258
• Molar Refractivity: 91.7687 cm^3
• Polarizability: 35.414417 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.88
• LOG S: -2.55
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 5