2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

• ChemBase ID: 372566
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCc1nccn1CC
• InChI: InChI=1S/C21H29N5O3/c1-3-25-11-9-22-19(25)14-24-20(27)13-18-21(28)23-10-12-26(18)15-16-5-7-17(8-6-16)29-4-2/h5-9,11,18H,3-4,10,12-15H2,1-2H3,(H,23,28)(H,24,27)
• InChIKey: FTAHNTIEAQVGIO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide
• IUPAC Traditional name: 2-{1-[(4-ethoxyphenyl)methyl]-3-oxopiperazin-2-yl}-N-[(1-ethylimidazol-2-yl)methyl]acetamide
• Synonyms: 2-[1-(4-ethoxybenzyl)-3-oxo-2-piperazinyl]-N-[(1-ethyl-1H-imidazol-2-yl)methyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.224805
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.88526416
• LogD (pH = 7.4): 0.39615375
• Log P: 0.44031045
• Molar Refractivity: 110.4349 cm^3
• Polarizability: 42.653934 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.64
• LOG S: -1.81
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 6