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

• ChemBase ID: 826506
• Molecular Formular: C18H26N4
• Molecular Mass: 298.42584
• Monoisotopic Mass: 298.21574685
• SMILES: n1c([nH]cc1CN1CCN(CC1)CCCC)c1ccccc1
• Canonical SMILES: CCCCN1CCN(CC1)Cc1nc([nH]c1)c1ccccc1
• InChI: InChI=1S/C18H26N4/c1-2-3-9-21-10-12-22(13-11-21)15-17-14-19-18(20-17)16-7-5-4-6-8-16/h4-8,14H,2-3,9-13,15H2,1H3,(H,19,20)
• InChIKey: ZGDJONNFEDALJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195356
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.14500012
• LogD (pH = 7.4): 1.7748728
• Log P: 3.0734334
• Molar Refractivity: 102.0586 cm^3
• Polarizability: 36.360077 Å^3
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.96
• LOG S: -2.41
• Polar Surface Area: 35.16 Å^2
• Rotatable Bonds: 4