1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine

• ChemBase ID: 593896
• Molecular Formular: C17H24N4
• Molecular Mass: 284.39926
• Monoisotopic Mass: 284.20009679
• SMILES: n1c([nH]cc1CN1CCN(CC1)C(C)C)c1ccccc1
• Canonical SMILES: CC(N1CCN(CC1)Cc1nc([nH]c1)c1ccccc1)C
• InChI: InChI=1S/C17H24N4/c1-14(2)21-10-8-20(9-11-21)13-16-12-18-17(19-16)15-6-4-3-5-7-15/h3-7,12,14H,8-11,13H2,1-2H3,(H,18,19)
• InChIKey: OABRGFCTTVKIEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2-phenyl-1H-imidazol-4-yl)methyl]-4-(propan-2-yl)piperazine
• IUPAC Traditional name: 1-isopropyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine
• Synonyms: 1-isopropyl-4-[(2-phenyl-1H-imidazol-4-yl)methyl]piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195315
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.5713446
• LogD (pH = 7.4): 1.374696
• Log P: 2.5229173
• Molar Refractivity: 97.3524 cm^3
• Polarizability: 34.513416 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.21
• LOG S: -1.96
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 3