2-{1-[(2-fluorophenyl)methyl]-4-[(4-phenyl-1,3-thiazol-2-yl)methyl]piperazin-2-yl}ethan-1-ol

• ChemBase ID: 829554
• Molecular Formular: C23H26FN3OS
• Molecular Mass: 411.5354432
• Monoisotopic Mass: 411.17806169
• SMILES: n1c(csc1CN1CC(N(Cc2c(F)cccc2)CC1)CCO)c1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)Cc1scc(n1)c1ccccc1
• InChI: InChI=1S/C23H26FN3OS/c24-21-9-5-4-8-19(21)14-27-12-11-26(15-20(27)10-13-28)16-23-25-22(17-29-23)18-6-2-1-3-7-18/h1-9,17,20,28H,10-16H2
• InChIKey: XKLPVJCYQXRWEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.1919727
• LogD (pH = 7.4): 3.6379623
• Log P: 3.823597
• Molar Refractivity: 115.6073 cm^3
• Polarizability: 45.969273 Å^3
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.36
• LOG S: -2.97
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 7