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

• ChemBase ID: 552132
• Molecular Formular: C21H27N5O2
• Molecular Mass: 381.47138
• Monoisotopic Mass: 381.21647513
• SMILES: C1(C(=O)NCCN1C/C=C/c1ccccc1)CC(=O)NCc1n(ccn1)CC
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1N(CCNC1=O)C/C=C/c1ccccc1
• InChI: InChI=1S/C21H27N5O2/c1-2-25-13-10-22-19(25)16-24-20(27)15-18-21(28)23-11-14-26(18)12-6-9-17-7-4-3-5-8-17/h3-10,13,18H,2,11-12,14-16H2,1H3,(H,23,28)(H,24,27)/b9-6+
• InChIKey: VDBZRKQDLZTJPV-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.44381
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3830993
• LogD (pH = 7.4): 0.81297964
• Log P: 0.8510894
• Molar Refractivity: 109.5417 cm^3
• Polarizability: 41.79986 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.84
• LOG S: -2.35
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7