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

• ChemBase ID: 373435
• Molecular Formular: C25H34N2O3
• Molecular Mass: 410.54906
• Monoisotopic Mass: 410.25694296
• SMILES: N1(C(CN(CC1)C/C=C/c1c(OC)cccc1)CCO)Cc1ccc(cc1)OCC
• Canonical SMILES: OCCC1CN(C/C=C/c2ccccc2OC)CCN1Cc1ccc(cc1)OCC
• InChI: InChI=1S/C25H34N2O3/c1-3-30-24-12-10-21(11-13-24)19-27-17-16-26(20-23(27)14-18-28)15-6-8-22-7-4-5-9-25(22)29-2/h4-13,23,28H,3,14-20H2,1-2H3/b8-6+
• InChIKey: LNDUVYGXYZIAIR-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 4.67
• LOG S: -2.9
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 7

JChem

• H Donor: 1
• LogD (pH = 5.5): 1.0197136
• LogD (pH = 7.4): 2.79131
• Log P: 3.5672412
• Molar Refractivity: 124.0849 cm^3
• Polarizability: 48.012222 Å^3
• Polar Surface Area: 45.17 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 15.921743
• H Acceptors: 5