N-[3-(1H-imidazol-1-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 634134
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C21H27N5O2/c27-20(23-9-5-12-25-14-10-22-17-25)16-19-21(28)24-11-15-26(19)13-4-8-18-6-2-1-3-7-18/h1-4,6-8,10,14,17,19H,5,9,11-13,15-16H2,(H,23,27)(H,24,28)/b8-4+
• InChIKey: GLXIBGNWXIKBCW-XBXARRHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[3-(1H-imidazol-1-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-[3-(imidazol-1-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-[3-(1H-imidazol-1-yl)propyl]-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.167821
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.6683151
• LogD (pH = 7.4): 0.46859965
• Log P: 0.5583225
• Molar Refractivity: 109.8079 cm^3
• Polarizability: 41.882137 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.93
• LOG S: -2.37
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 9