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

• ChemBase ID: 439453
• Molecular Formular: C24H36N2O
• Molecular Mass: 368.55544
• Monoisotopic Mass: 368.28276378
• SMILES: N1(C2C3CC4CC2CC(C3)C4)CC(N(Cc2c(C)cccc2)CC1)CCO
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1C)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C24H36N2O/c1-17-4-2-3-5-20(17)15-25-7-8-26(16-23(25)6-9-27)24-21-11-18-10-19(13-21)14-22(24)12-18/h2-5,18-19,21-24,27H,6-16H2,1H3
• InChIKey: YNPXYOHUDMRUFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921744
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.41577762
• LogD (pH = 7.4): 1.3155367
• Log P: 3.880611
• Molar Refractivity: 111.9701 cm^3
• Polarizability: 44.188293 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: 4.95
• LOG S: -2.6
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 5