2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 734570
• Molecular Formular: C25H36N2O3
• Molecular Mass: 412.56494
• Monoisotopic Mass: 412.27259302
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)OCC)CC1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1CCCc1ccccc1)Cc1ccc(c(c1)OCC)OC
• InChI: InChI=1S/C25H36N2O3/c1-3-30-25-18-22(11-12-24(25)29-2)19-26-15-16-27(23(20-26)13-17-28)14-7-10-21-8-5-4-6-9-21/h4-6,8-9,11-12,18,23,28H,3,7,10,13-17,19-20H2,1-2H3
• InChIKey: ADXLVOTUAZNDBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-(3-ethoxy-4-methoxybenzyl)-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.61843574
• LogD (pH = 7.4): 2.3025944
• Log P: 3.6905553
• Molar Refractivity: 123.1223 cm^3
• Polarizability: 48.097153 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.66
• LOG S: -2.35
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 8