2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide

• ChemBase ID: 492444
• Molecular Formular: C20H26N4O2S
• Molecular Mass: 386.51104
• Monoisotopic Mass: 386.17764709
• SMILES: n1c(scc1CNC(=O)CC1N(Cc2ccccc2)CCNC1=O)C(C)C
• Canonical SMILES: CC(c1scc(n1)CNC(=O)CC1N(CCNC1=O)Cc1ccccc1)C
• InChI: InChI=1S/C20H26N4O2S/c1-14(2)20-23-16(13-27-20)11-22-18(25)10-17-19(26)21-8-9-24(17)12-15-6-4-3-5-7-15/h3-7,13-14,17H,8-12H2,1-2H3,(H,21,26)(H,22,25)
• InChIKey: ZGYGMHILBMKOIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-{[2-(propan-2-yl)-1,3-thiazol-4-yl]methyl}acetamide
• IUPAC Traditional name: 2-(1-benzyl-3-oxopiperazin-2-yl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide
• Synonyms: 2-(1-benzyl-3-oxo-2-piperazinyl)-N-[(2-isopropyl-1,3-thiazol-4-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.697065
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.72595334
• LogD (pH = 7.4): 1.7553269
• Log P: 1.8128449
• Molar Refractivity: 105.6243 cm^3
• Polarizability: 41.093594 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: 2.59
• LOG S: -2.35
• Polar Surface Area: 74.33 Å^2
• Rotatable Bonds: 6