N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 522305
• Molecular Formular: C22H25F2N3O3
• Molecular Mass: 417.4490064
• Monoisotopic Mass: 417.18639812
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1c(c(F)ccc1)F)Cc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1CN1CCNC(=O)C1CC(=O)NCc1cccc(c1F)F
• InChI: InChI=1S/C22H25F2N3O3/c1-2-30-19-9-4-3-6-16(19)14-27-11-10-25-22(29)18(27)12-20(28)26-13-15-7-5-8-17(23)21(15)24/h3-9,18H,2,10-14H2,1H3,(H,25,29)(H,26,28)
• InChIKey: LSZDXGZFTVFOFJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(2,3-difluorophenyl)methyl]-2-{1-[(2-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-(2,3-difluorobenzyl)-2-[1-(2-ethoxybenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.801417
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.6232413
• LogD (pH = 7.4): 2.1759999
• Log P: 2.1905339
• Molar Refractivity: 108.9406 cm^3
• Polarizability: 41.603657 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: 3.48
• LOG S: -2.89
• Polar Surface Area: 70.67 Å^2
• Rotatable Bonds: 6