2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]ethan-1-ol

• ChemBase ID: 786948
• Molecular Formular: C16H26N2O2
• Molecular Mass: 278.38984
• Monoisotopic Mass: 278.19942808
• SMILES: N1(C(CN(CC1)CCO)CCO)Cc1ccc(cc1)C
• Canonical SMILES: OCCC1CN(CCO)CCN1Cc1ccc(cc1)C
• InChI: InChI=1S/C16H26N2O2/c1-14-2-4-15(5-3-14)12-18-8-7-17(9-11-20)13-16(18)6-10-19/h2-5,16,19-20H,6-13H2,1H3
• InChIKey: UODMAAHWJBJGTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]ethan-1-ol
• IUPAC Traditional name: 2-[3-(2-hydroxyethyl)-4-[(4-methylphenyl)methyl]piperazin-1-yl]ethanol
• Synonyms: 2,2'-[4-(4-methylbenzyl)-1,3-piperazinediyl]diethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.426007
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.7857505
• LogD (pH = 7.4): -0.020829478
• Log P: 1.0147064
• Molar Refractivity: 82.8122 cm^3
• Polarizability: 32.230774 Å^3
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 1.9
• LOG S: -0.27
• Polar Surface Area: 46.94 Å^2
• Rotatable Bonds: 6