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

• ChemBase ID: 741733
• Molecular Formular: C15H22N2O2
• Molecular Mass: 262.34738
• Monoisotopic Mass: 262.16812795
• SMILES: N1(C(=O)COC)CCN(Cc2c(C)cccc2)CC1
• Canonical SMILES: COCC(=O)N1CCN(CC1)Cc1ccccc1C
• InChI: InChI=1S/C15H22N2O2/c1-13-5-3-4-6-14(13)11-16-7-9-17(10-8-16)15(18)12-19-2/h3-6H,7-12H2,1-2H3
• InChIKey: YMPPFBCZZGICTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethan-1-one
• IUPAC Traditional name: 2-methoxy-1-{4-[(2-methylphenyl)methyl]piperazin-1-yl}ethanone
• Synonyms: 1-(methoxyacetyl)-4-(2-methylbenzyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.813322
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.37610903
• LogD (pH = 7.4): 1.1146798
• Log P: 1.3279563
• Molar Refractivity: 76.4166 cm^3
• Polarizability: 29.519342 Å^3
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 2.24
• LOG S: 0.2
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 3