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

• ChemBase ID: 328505
• Molecular Formular: C24H31FN2O2
• Molecular Mass: 398.5135432
• Monoisotopic Mass: 398.23695646
• SMILES: N1(Cc2c(OCC)cccc2)C(CN(CC1)C/C=C/c1ccc(F)cc1)CCO
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(cc2)F)CCN1Cc1ccccc1OCC
• InChI: InChI=1S/C24H31FN2O2/c1-2-29-24-8-4-3-7-21(24)18-27-16-15-26(19-23(27)13-17-28)14-5-6-20-9-11-22(25)12-10-20/h3-12,23,28H,2,13-19H2,1H3/b6-5+
• InChIKey: BDOSGKZJBGALKS-AATRIKPKSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4660401
• LogD (pH = 7.4): 3.221563
• Log P: 3.8676143
• Molar Refractivity: 117.8381 cm^3
• Polarizability: 45.12264 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.9
• LOG S: -2.68
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7