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

• ChemBase ID: 554960
• Molecular Formular: C22H26N4O
• Molecular Mass: 362.46804
• Monoisotopic Mass: 362.21066147
• SMILES: n1c([nH]cc1CN1CCN(Cc2c(OC)cccc2)CC1)c1ccccc1
• Canonical SMILES: COc1ccccc1CN1CCN(CC1)Cc1c[nH]c(n1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-27-21-10-6-5-9-19(21)16-25-11-13-26(14-12-25)17-20-15-23-22(24-20)18-7-3-2-4-8-18/h2-10,15H,11-14,16-17H2,1H3,(H,23,24)
• InChIKey: MIMRPQMFHBCJBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.195234
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1376145
• LogD (pH = 7.4): 2.9592073
• Log P: 3.3163362
• Molar Refractivity: 119.2608 cm^3
• Polarizability: 42.934166 Å^3
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -2.83
• Polar Surface Area: 44.39 Å^2
• Rotatable Bonds: 5