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

• ChemBase ID: 735642
• Molecular Formular: C16H22N2O4
• Molecular Mass: 306.35688
• Monoisotopic Mass: 306.15795719
• SMILES: C(=O)(N1CCN(C(=O)COCC)CC1)c1ccc(cc1)OC
• Canonical SMILES: CCOCC(=O)N1CCN(CC1)C(=O)c1ccc(cc1)OC
• InChI: InChI=1S/C16H22N2O4/c1-3-22-12-15(19)17-8-10-18(11-9-17)16(20)13-4-6-14(21-2)7-5-13/h4-7H,3,8-12H2,1-2H3
• InChIKey: OKDSMENOIXFQEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.800379
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.37026718
• LogD (pH = 7.4): 0.3702673
• Log P: 0.3702673
• Molar Refractivity: 82.9163 cm^3
• Polarizability: 31.618773 Å^3
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.63
• LOG S: -1.97
• Polar Surface Area: 59.08 Å^2
• Rotatable Bonds: 5