2-[4-(7-methoxy-3,7-dimethyloctyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol

• ChemBase ID: 542575
• Molecular Formular: C21H44N2O2
• Molecular Mass: 356.58626
• Monoisotopic Mass: 356.34027866
• SMILES: N1(C(CN(CC1)CCC(CCCC(OC)(C)C)C)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCC(CCCC(OC)(C)C)C)CCN1CC(C)C
• InChI: InChI=1S/C21H44N2O2/c1-18(2)16-23-14-13-22(17-20(23)10-15-24)12-9-19(3)8-7-11-21(4,5)25-6/h18-20,24H,7-17H2,1-6H3
• InChIKey: SDHMUCXQNPGQDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(7-methoxy-3,7-dimethyloctyl)-1-(2-methylpropyl)piperazin-2-yl]ethan-1-ol
• IUPAC Traditional name: 2-[4-(7-methoxy-3,7-dimethyloctyl)-1-(2-methylpropyl)piperazin-2-yl]ethanol
• Synonyms: 2-[1-isobutyl-4-(7-methoxy-3,7-dimethyloctyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.9217615
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.19922225
• LogD (pH = 7.4): 1.5792769
• Log P: 3.5594406
• Molar Refractivity: 108.5724 cm^3
• Polarizability: 43.0592 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.23
• LOG S: -3.55
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 12