N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide

• ChemBase ID: 430773
• Molecular Formular: C21H25FN4O2
• Molecular Mass: 384.4472032
• Monoisotopic Mass: 384.19615428
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1ncc(cc1)CC)Cc1c(F)cccc1
• Canonical SMILES: CCc1ccc(nc1)CNC(=O)CC1C(=O)NCCN1Cc1ccccc1F
• InChI: InChI=1S/C21H25FN4O2/c1-2-15-7-8-17(24-12-15)13-25-20(27)11-19-21(28)23-9-10-26(19)14-16-5-3-4-6-18(16)22/h3-8,12,19H,2,9-11,13-14H2,1H3,(H,23,28)(H,25,27)
• InChIKey: IJLSELRFCYKVGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• IUPAC Traditional name: N-[(5-ethylpyridin-2-yl)methyl]-2-{1-[(2-fluorophenyl)methyl]-3-oxopiperazin-2-yl}acetamide
• Synonyms: N-[(5-ethyl-2-pyridinyl)methyl]-2-[1-(2-fluorobenzyl)-3-oxo-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.243913
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.2401217
• LogD (pH = 7.4): 1.6619812
• Log P: 1.6704848
• Molar Refractivity: 104.4755 cm^3
• Polarizability: 40.24206 Å^3
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.49
• LOG S: -2.53
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6