N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide

• ChemBase ID: 616973
• Molecular Formular: C18H25ClFN3O2
• Molecular Mass: 369.8614032
• Monoisotopic Mass: 369.16193296
• SMILES: C1(CC(=O)N(Cc2c(F)cccc2Cl)CC)N(C(C)C)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1C(C)C)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C18H25ClFN3O2/c1-4-22(11-13-14(19)6-5-7-15(13)20)17(24)10-16-18(25)21-8-9-23(16)12(2)3/h5-7,12,16H,4,8-11H2,1-3H3,(H,21,25)
• InChIKey: NRFQXGXRYVFGJI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-[3-oxo-1-(propan-2-yl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(2-chloro-6-fluorophenyl)methyl]-N-ethyl-2-(1-isopropyl-3-oxopiperazin-2-yl)acetamide
• Synonyms: N-(2-chloro-6-fluorobenzyl)-N-ethyl-2-(1-isopropyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.911123
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6659233
• LogD (pH = 7.4): 1.9619018
• Log P: 2.0821338
• Molar Refractivity: 96.5173 cm^3
• Polarizability: 37.22643 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.0
• LOG S: -2.75
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6