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

• ChemBase ID: 837182
• Molecular Formular: C24H32N2O
• Molecular Mass: 364.52368
• Monoisotopic Mass: 364.25146365
• SMILES: N1(C(CN(CC1)C/C=C/c1ccccc1)CCO)CCCc1ccccc1
• Canonical SMILES: OCCC1CN(C/C=C/c2ccccc2)CCN1CCCc1ccccc1
• InChI: InChI=1S/C24H32N2O/c27-20-15-24-21-25(16-7-13-22-9-3-1-4-10-22)18-19-26(24)17-8-14-23-11-5-2-6-12-23/h1-7,9-13,24,27H,8,14-21H2/b13-7+
• InChIKey: MWEBMJMRZJHHEW-NTUHNPAUSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1136667
• LogD (pH = 7.4): 2.753862
• Log P: 4.2590055
• Molar Refractivity: 115.7659 cm^3
• Polarizability: 44.80848 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.58
• LOG S: -3.52
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9