2-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 576687
• Molecular Formular: C25H34N2O2
• Molecular Mass: 394.54966
• Monoisotopic Mass: 394.26202834
• SMILES: N1(C(CN(CC1)C/C=C/c1c(OC)cccc1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccccc2OC)CCN1CCCc1ccccc1
• InChI: InChI=1S/C25H34N2O2/c1-29-25-14-6-5-12-23(25)13-8-16-26-18-19-27(24(21-26)15-20-28)17-7-11-22-9-3-2-4-10-22/h2-6,8-10,12-14,24,28H,7,11,15-21H2,1H3/b13-8+
• InChIKey: XOVAXEHOYFYFGM-MDWZMJQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-phenylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(2E)-3-(2-methoxyphenyl)prop-2-en-1-yl]-1-(3-phenylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[4-[(2E)-3-(2-methoxyphenyl)-2-propen-1-yl]-1-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.9652321
• LogD (pH = 7.4): 2.611194
• Log P: 4.1013346
• Molar Refractivity: 122.2291 cm^3
• Polarizability: 47.29048 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.67
• LOG S: -3.51
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9