N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide

• ChemBase ID: 708872
• Molecular Formular: C18H31N5O2
• Molecular Mass: 349.47104
• Monoisotopic Mass: 349.24777526
• SMILES: n1(c(cnc1)CNC(=O)CC1N(CC(C)C)CCNC1=O)CC(C)C
• Canonical SMILES: CC(CN1CCNC(=O)C1CC(=O)NCc1cncn1CC(C)C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(2)10-22-6-5-20-18(25)16(22)7-17(24)21-9-15-8-19-12-23(15)11-14(3)4/h8,12-14,16H,5-7,9-11H2,1-4H3,(H,20,25)(H,21,24)
• InChIKey: AJVCDGYOHLYFSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[1-(2-methylpropyl)-1H-imidazol-5-yl]methyl}-2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]acetamide
• IUPAC Traditional name: 2-[1-(2-methylpropyl)-3-oxopiperazin-2-yl]-N-{[3-(2-methylpropyl)imidazol-4-yl]methyl}acetamide
• Synonyms: N-[(1-isobutyl-1H-imidazol-5-yl)methyl]-2-(1-isobutyl-3-oxo-2-piperazinyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.051692
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.929561
• LogD (pH = 7.4): 0.13240522
• Log P: 0.4953337
• Molar Refractivity: 97.9008 cm^3
• Polarizability: 37.907967 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: 4
• H Donor: 2
• Log P: -0.13
• LOG S: -2.95
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 8