2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-phenylphenol

• ChemBase ID: 502113
• Molecular Formular: C24H26N2O
• Molecular Mass: 358.47604
• Monoisotopic Mass: 358.20451346
• SMILES: N1(c2c(C)cccc2)CCN(Cc2cc(ccc2O)c2ccccc2)CC1
• Canonical SMILES: Oc1ccc(cc1CN1CCN(CC1)c1ccccc1C)c1ccccc1
• InChI: InChI=1S/C24H26N2O/c1-19-7-5-6-10-23(19)26-15-13-25(14-16-26)18-22-17-21(11-12-24(22)27)20-8-3-2-4-9-20/h2-12,17,27H,13-16,18H2,1H3
• InChIKey: RTSIMSRZSHQSAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-phenylphenol
• IUPAC Traditional name: 2-{[4-(2-methylphenyl)piperazin-1-yl]methyl}-4-phenylphenol
• Synonyms: 3-{[4-(2-methylphenyl)-1-piperazinyl]methyl}-4-biphenylol

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.095365
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5216637
• LogD (pH = 7.4): 4.1857276
• Log P: 4.7251854
• Molar Refractivity: 113.3076 cm^3
• Polarizability: 44.510006 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 1
• Log P: 5.03
• LOG S: -4.97
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4