2-[1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 465939
• Molecular Formular: C20H34N2O
• Molecular Mass: 318.49676
• Monoisotopic Mass: 318.26711372
• SMILES: N1(C(CN(CC1)CCCc1ccccc1)CCO)CCC(C)C
• Canonical SMILES: OCCC1CN(CCCc2ccccc2)CCN1CCC(C)C
• InChI: InChI=1S/C20H34N2O/c1-18(2)10-13-22-15-14-21(17-20(22)11-16-23)12-6-9-19-7-4-3-5-8-19/h3-5,7-8,18,20,23H,6,9-17H2,1-2H3
• InChIKey: SMXRFBSCDJHLAW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[1-(3-methylbutyl)-4-(3-phenylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-(3-methylbutyl)-4-(3-phenylpropyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.19622472
• LogD (pH = 7.4): 1.6146549
• Log P: 3.5355349
• Molar Refractivity: 99.2569 cm^3
• Polarizability: 39.02295 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.34
• LOG S: -2.4
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 8