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

• ChemBase ID: 557639
• Molecular Formular: C16H21ClFN3O2
• Molecular Mass: 341.8082432
• Monoisotopic Mass: 341.13063283
• SMILES: C(C1N(Cc2cc(c(cc2)Cl)F)CCNC1=O)C(=O)N(CC)C
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1ccc(c(c1)F)Cl)C
• InChI: InChI=1S/C16H21ClFN3O2/c1-3-20(2)15(22)9-14-16(23)19-6-7-21(14)10-11-4-5-12(17)13(18)8-11/h4-5,8,14H,3,6-7,9-10H2,1-2H3,(H,19,23)
• InChIKey: VZMRLLKZGMUHNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.804481
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1642393
• LogD (pH = 7.4): 1.3065878
• Log P: 1.3087509
• Molar Refractivity: 87.3499 cm^3
• Polarizability: 33.585426 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: 2.67
• LOG S: -1.2
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 4