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

• ChemBase ID: 367654
• Molecular Formular: C21H23ClFN3O2
• Molecular Mass: 403.8776232
• Monoisotopic Mass: 403.14628289
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(C)cccc1)Cc1c(cc(cc1)F)Cl
• Canonical SMILES: O=C(CC1C(=O)NCCN1Cc1ccc(cc1Cl)F)NCc1ccccc1C
• InChI: InChI=1S/C21H23ClFN3O2/c1-14-4-2-3-5-15(14)12-25-20(27)11-19-21(28)24-8-9-26(19)13-16-6-7-17(23)10-18(16)22/h2-7,10,19H,8-9,11-13H2,1H3,(H,24,28)(H,25,27)
• InChIKey: AAOOZQHWNVQFDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.904737
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.834875
• LogD (pH = 7.4): 2.9642293
• Log P: 2.9661613
• Molar Refractivity: 107.3584 cm^3
• Polarizability: 41.188225 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 2
• Log P: 4.12
• LOG S: -2.19
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 6