2-[4-(adamantan-2-yl)-1-[(2-fluorophenyl)methyl]piperazin-2-yl]ethan-1-ol

• ChemBase ID: 661342
• Molecular Formular: C23H33FN2O
• Molecular Mass: 372.5193232
• Monoisotopic Mass: 372.25769191
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N(Cc2c(F)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1F)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C23H33FN2O/c24-22-4-2-1-3-18(22)14-25-6-7-26(15-21(25)5-8-27)23-19-10-16-9-17(12-19)13-20(23)11-16/h1-4,16-17,19-21,23,27H,5-15H2
• InChIKey: SRNVUIJSEVIXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.06753282
• LogD (pH = 7.4): 1.1083032
• Log P: 3.5098915
• Molar Refractivity: 107.1453 cm^3
• Polarizability: 42.03845 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: 4.65
• LOG S: -2.46
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5