ethyl 2-[4-(5-acetylpyridin-2-yl)piperazin-1-yl]acetate

• ChemBase ID: 540799
• Molecular Formular: C15H21N3O3
• Molecular Mass: 291.34554
• Monoisotopic Mass: 291.15829155
• SMILES: N1(c2ncc(C(=O)C)cc2)CCN(CC(=O)OCC)CC1
• Canonical SMILES: CCOC(=O)CN1CCN(CC1)c1ccc(cn1)C(=O)C
• InChI: InChI=1S/C15H21N3O3/c1-3-21-15(20)11-17-6-8-18(9-7-17)14-5-4-13(10-16-14)12(2)19/h4-5,10H,3,6-9,11H2,1-2H3
• InChIKey: CKHKEZRKMLOBSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-[4-(5-acetylpyridin-2-yl)piperazin-1-yl]acetate
• IUPAC Traditional name: ethyl 2-[4-(5-acetylpyridin-2-yl)piperazin-1-yl]acetate
• Synonyms: ethyl [4-(5-acetylpyridin-2-yl)piperazin-1-yl]acetate

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.073154
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.7740002
• LogD (pH = 7.4): 0.84260637
• Log P: 0.8435272
• Molar Refractivity: 80.6984 cm^3
• Polarizability: 30.61952 Å^3
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.07
• LOG S: -1.23
• Polar Surface Area: 62.74 Å^2
• Rotatable Bonds: 6