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

• ChemBase ID: 687659
• Molecular Formular: C23H29FN2O2
• Molecular Mass: 384.4869632
• Monoisotopic Mass: 384.2213064
• SMILES: N1(C(CN(CC1)C/C=C/c1c(OC)cccc1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccccc2OC)CCN1Cc1ccc(cc1)F
• InChI: InChI=1S/C23H29FN2O2/c1-28-23-7-3-2-5-20(23)6-4-13-25-14-15-26(22(18-25)12-16-27)17-19-8-10-21(24)11-9-19/h2-11,22,27H,12-18H2,1H3/b6-4+
• InChIKey: JYKSHTOVDNWVEL-GQCTYLIASA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1960436
• LogD (pH = 7.4): 2.9354956
• Log P: 3.5108063
• Molar Refractivity: 113.0895 cm^3
• Polarizability: 43.28133 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.49
• LOG S: -2.8
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7