2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol

• ChemBase ID: 336880
• Molecular Formular: C19H32N2O2
• Molecular Mass: 320.46958
• Monoisotopic Mass: 320.24637827
• SMILES: N1(C(CN(Cc2cc(c(cc2)OC)C)CC1)CCO)CC(C)C
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)Cc1ccc(c(c1)C)OC
• InChI: InChI=1S/C19H32N2O2/c1-15(2)12-21-9-8-20(14-18(21)7-10-22)13-17-5-6-19(23-4)16(3)11-17/h5-6,11,15,18,22H,7-10,12-14H2,1-4H3
• InChIKey: VDMHZFPADMSRMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethan-1-ol
• IUPAC Traditional name: 2-{4-[(4-methoxy-3-methylphenyl)methyl]-1-(2-methylpropyl)piperazin-2-yl}ethanol
• Synonyms: 2-[1-isobutyl-4-(4-methoxy-3-methylbenzyl)-2-piperazinyl]ethanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.921761
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48710755
• LogD (pH = 7.4): 1.019806
• Log P: 2.7914402
• Molar Refractivity: 96.7273 cm^3
• Polarizability: 37.821507 Å^3
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 3.87
• LOG S: -0.93
• Polar Surface Area: 35.94 Å^2
• Rotatable Bonds: 5