4-{1-[2-(4-methylpiperazin-1-yl)butyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

• ChemBase ID: 370657
• Molecular Formular: C25H29N5
• Molecular Mass: 399.53126
• Monoisotopic Mass: 399.24229595
• SMILES: n1(c(c(nc1)c1ccccc1)c1ccc(C#N)cc1)CC(N1CCN(CC1)C)CC
• Canonical SMILES: CCC(N1CCN(CC1)C)Cn1cnc(c1c1ccc(cc1)C#N)c1ccccc1
• InChI: InChI=1S/C25H29N5/c1-3-23(29-15-13-28(2)14-16-29)18-30-19-27-24(21-7-5-4-6-8-21)25(30)22-11-9-20(17-26)10-12-22/h4-12,19,23H,3,13-16,18H2,1-2H3
• InChIKey: XMCGHVZEADNPGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{1-[2-(4-methylpiperazin-1-yl)butyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile
• IUPAC Traditional name: 4-{3-[2-(4-methylpiperazin-1-yl)butyl]-5-phenylimidazol-4-yl}benzonitrile
• Synonyms: 4-{1-[2-(4-methylpiperazin-1-yl)butyl]-4-phenyl-1H-imidazol-5-yl}benzonitrile

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.96474373
• LogD (pH = 7.4): 2.6740618
• Log P: 4.3397117
• Molar Refractivity: 122.421 cm^3
• Polarizability: 49.84521 Å^3
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.91
• LOG S: -3.85
• Polar Surface Area: 48.09 Å^2
• Rotatable Bonds: 6