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

• ChemBase ID: 638967
• Molecular Formular: C21H29N5O3
• Molecular Mass: 399.48666
• Monoisotopic Mass: 399.22703981
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCCCn1cncc1)Cc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)CN1CCNC(=O)C1CC(=O)NCCCn1cncc1
• InChI: InChI=1S/C21H29N5O3/c1-2-29-18-6-4-17(5-7-18)15-26-13-10-24-21(28)19(26)14-20(27)23-8-3-11-25-12-9-22-16-25/h4-7,9,12,16,19H,2-3,8,10-11,13-15H2,1H3,(H,23,27)(H,24,28)
• InChIKey: CUWSQOLTOAMOAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.853235
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.1703292
• LogD (pH = 7.4): 0.05182281
• Log P: 0.14754353
• Molar Refractivity: 110.7011 cm^3
• Polarizability: 42.735085 Å^3
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: 1.74
• LOG S: -1.83
• Polar Surface Area: 88.49 Å^2
• Rotatable Bonds: 8