2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 316848
• Molecular Formular: C23H32N2O3
• Molecular Mass: 384.51178
• Monoisotopic Mass: 384.24129289
• SMILES: N1(C(CN(Cc2c(ccc(c2)OC)OC)CC1)CCO)CCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCc1ccccc1)Cc1cc(OC)ccc1OC
• InChI: InChI=1S/C23H32N2O3/c1-27-22-8-9-23(28-2)20(16-22)17-24-13-14-25(21(18-24)11-15-26)12-10-19-6-4-3-5-7-19/h3-9,16,21,26H,10-15,17-18H2,1-2H3
• InChIKey: XBKMPEYOPWNMFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2,5-dimethoxyphenyl)methyl]-1-(2-phenylethyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(2,5-dimethoxybenzyl)-1-(2-phenylethyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.030513003
• LogD (pH = 7.4): 1.7854545
• Log P: 2.8891788
• Molar Refractivity: 113.7727 cm^3
• Polarizability: 44.405247 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.1
• LOG S: -1.92
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7