N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide

• ChemBase ID: 718957
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: C(C1N(CC(C)C)CCNC1=O)C(=O)N(Cc1n(ccn1)C)CCC
• Canonical SMILES: CCCN(C(=O)CC1N(CCNC1=O)CC(C)C)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O2/c1-5-8-23(13-16-19-6-9-21(16)4)17(24)11-15-18(25)20-7-10-22(15)12-14(2)3/h6,9,14-15H,5,7-8,10-13H2,1-4H3,(H,20,25)
• InChIKey: HGICWWAJPMMCSO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[(1-methyl-1H-imidazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide
• IUPAC Traditional name: N-[(1-methylimidazol-2-yl)methyl]-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-propylacetamide
• Synonyms: 2-(1-isobutyl-3-oxo-2-piperazinyl)-N-[(1-methyl-1H-imidazol-2-yl)methyl]-N-propylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.306975
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.7600248
• LogD (pH = 7.4): 0.22320603
• Log P: 0.50720227
• Molar Refractivity: 97.7754 cm^3
• Polarizability: 37.909042 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: 4
• H Donor: 1
• Log P: -0.12
• LOG S: -2.96
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 8