2-{1-[(4-fluorophenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 382463
• Molecular Formular: C22H25FN2O
• Molecular Mass: 352.4451032
• Monoisotopic Mass: 352.19509165
• SMILES: N1(C(CN(CC1)CC#Cc1ccccc1)CCO)Cc1ccc(F)cc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccc(cc1)F)CC#Cc1ccccc1
• InChI: InChI=1S/C22H25FN2O/c23-21-10-8-20(9-11-21)17-25-15-14-24(18-22(25)12-16-26)13-4-7-19-5-2-1-3-6-19/h1-3,5-6,8-11,22,26H,12-18H2
• InChIKey: VWUCBXXXIYMUNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{1-[(4-fluorophenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{1-[(4-fluorophenyl)methyl]-4-(3-phenylprop-2-yn-1-yl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-(4-fluorobenzyl)-4-(3-phenyl-2-propyn-1-yl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4514985
• LogD (pH = 7.4): 3.123851
• Log P: 3.532406
• Molar Refractivity: 101.9396 cm^3
• Polarizability: 39.826862 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: 3.8
• LOG S: -2.89
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 7