4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol

• ChemBase ID: 490355
• Molecular Formular: C22H30N2O
• Molecular Mass: 338.4864
• Monoisotopic Mass: 338.23581359
• SMILES: c1(c2c(C)cccc2)cc(CN2CCN(CC2)CCCCO)ccc1
• Canonical SMILES: OCCCCN1CCN(CC1)Cc1cccc(c1)c1ccccc1C
• InChI: InChI=1S/C22H30N2O/c1-19-7-2-3-10-22(19)21-9-6-8-20(17-21)18-24-14-12-23(13-15-24)11-4-5-16-25/h2-3,6-10,17,25H,4-5,11-16,18H2,1H3
• InChIKey: IDOBUGMHPLURMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• IUPAC Traditional name: 4-(4-{[3-(2-methylphenyl)phenyl]methyl}piperazin-1-yl)butan-1-ol
• Synonyms: 4-{4-[(2'-methylbiphenyl-3-yl)methyl]piperazin-1-yl}butan-1-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.972566
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8361916
• LogD (pH = 7.4): 2.5629544
• Log P: 3.8096292
• Molar Refractivity: 106.6305 cm^3
• Polarizability: 42.680233 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.03
• LOG S: -3.25
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7