2-[(4-benzylpiperazin-1-yl)methyl]-4-phenylphenol

• ChemBase ID: 661959
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: c1(cc(ccc1O)c1ccccc1)CN1CCN(Cc2ccccc2)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C24H26N2O/c27-24-12-11-22(21-9-5-2-6-10-21)17-23(24)19-26-15-13-25(14-16-26)18-20-7-3-1-4-8-20/h1-12,17,27H,13-16,18-19H2
• InChIKey: DDGHFVLWTUQTGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-benzylpiperazin-1-yl)methyl]-4-phenylphenol
• IUPAC Traditional name: 2-[(4-benzylpiperazin-1-yl)methyl]-4-phenylphenol
• Synonyms: 3-[(4-benzyl-1-piperazinyl)methyl]-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.149292
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8013467
• LogD (pH = 7.4): 3.45699
• Log P: 4.0387683
• Molar Refractivity: 112.3805 cm^3
• Polarizability: 44.999405 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 5.39
• LOG S: -3.35
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5