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

• ChemBase ID: 447777
• Molecular Formular: C23H29FN2O
• Molecular Mass: 368.4875632
• Monoisotopic Mass: 368.22639178
• SMILES: N1(C(CN(CC1)C/C=C/c1ccc(F)cc1)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(C/C=C/c2ccc(cc2)F)CCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C23H29FN2O/c1-19-4-6-21(7-5-19)17-26-15-14-25(18-23(26)12-16-27)13-2-3-20-8-10-22(24)11-9-20/h2-11,23,27H,12-18H2,1H3/b3-2+
• InChIKey: TXPCJWFWMRHCAR-NSCUHMNNSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.339075
• LogD (pH = 7.4): 3.0971243
• Log P: 4.181899
• Molar Refractivity: 111.6675 cm^3
• Polarizability: 42.53927 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.95
• LOG S: -3.35
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7