N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide

• ChemBase ID: 551060
• Molecular Formular: C21H29N5O2
• Molecular Mass: 383.48726
• Monoisotopic Mass: 383.23212519
• SMILES: C(C1C(=O)NCCN1CCc1ccccc1)C(=O)N(Cc1n(ccn1)CC)C
• Canonical SMILES: CCn1ccnc1CN(C(=O)CC1N(CCNC1=O)CCc1ccccc1)C
• InChI: InChI=1S/C21H29N5O2/c1-3-25-13-10-22-19(25)16-24(2)20(27)15-18-21(28)23-11-14-26(18)12-9-17-7-5-4-6-8-17/h4-8,10,13,18H,3,9,11-12,14-16H2,1-2H3,(H,23,28)
• InChIKey: NLRFGPHMSZNPCP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• IUPAC Traditional name: N-[(1-ethylimidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)piperazin-2-yl]acetamide
• Synonyms: N-[(1-ethyl-1H-imidazol-2-yl)methyl]-N-methyl-2-[3-oxo-1-(2-phenylethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.124962
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.105718
• LogD (pH = 7.4): 0.6152785
• Log P: 0.753511
• Molar Refractivity: 108.8748 cm^3
• Polarizability: 41.89283 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.75
• LOG S: -1.87
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7