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

• ChemBase ID: 681223
• Molecular Formular: C19H29FN2O
• Molecular Mass: 320.4447632
• Monoisotopic Mass: 320.22639178
• SMILES: N1(Cc2c(F)cccc2)C(CN(CC1)C1CCCCC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1CCCCC1
• InChI: InChI=1S/C19H29FN2O/c20-19-9-5-4-6-16(19)14-21-11-12-22(15-18(21)10-13-23)17-7-2-1-3-8-17/h4-6,9,17-18,23H,1-3,7-8,10-15H2
• InChIKey: RWZKWVBOAZMYJY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13947117
• LogD (pH = 7.4): 1.3738306
• Log P: 3.1333594
• Molar Refractivity: 92.7093 cm^3
• Polarizability: 36.1287 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 4.02
• LOG S: -1.76
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5