2-ethoxy-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 617599
• Molecular Formular: C16H24N2O2
• Molecular Mass: 276.37396
• Monoisotopic Mass: 276.18377802
• SMILES: N1(C(=O)COCC)C(CN(c2c(C)cccc2)CC1)C
• Canonical SMILES: CCOCC(=O)N1CCN(CC1C)c1ccccc1C
• InChI: InChI=1S/C16H24N2O2/c1-4-20-12-16(19)18-10-9-17(11-14(18)3)15-8-6-5-7-13(15)2/h5-8,14H,4,9-12H2,1-3H3
• InChIKey: HMHAIERUFMBEKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethoxy-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-ethoxy-1-[2-methyl-4-(2-methylphenyl)piperazin-1-yl]ethanone
• Synonyms: 1-(ethoxyacetyl)-2-methyl-4-(2-methylphenyl)piperazine

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.771418
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.2595003
• LogD (pH = 7.4): 2.2678785
• Log P: 2.2679865
• Molar Refractivity: 81.4699 cm^3
• Polarizability: 30.977114 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: 2
• H Donor: 0
• Log P: 2.25
• LOG S: -3.14
• Polar Surface Area: 32.78 Å^2
• Rotatable Bonds: 4