2-[1-benzyl-4-(propan-2-yl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 839162
• Molecular Formular: C16H26N2O
• Molecular Mass: 262.39044
• Monoisotopic Mass: 262.20451346
• SMILES: N1(C(CN(CC1)C(C)C)CCO)Cc1ccccc1
• Canonical SMILES: OCCC1CN(CCN1Cc1ccccc1)C(C)C
• InChI: InChI=1S/C16H26N2O/c1-14(2)17-9-10-18(16(13-17)8-11-19)12-15-6-4-3-5-7-15/h3-7,14,16,19H,8-13H2,1-2H3
• InChIKey: HDOCWVLLUKBVGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-benzyl-4-(propan-2-yl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-(1-benzyl-4-isopropylpiperazin-2-yl)ethanol
• Synonyms: 2-(1-benzyl-4-isopropyl-2-piperazinyl)ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921743
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1651633
• LogD (pH = 7.4): 0.48800454
• Log P: 1.96477
• Molar Refractivity: 80.6461 cm^3
• Polarizability: 31.714334 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: 2.89
• LOG S: -0.62
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 4