2-(5-acetylthiophen-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one

• ChemBase ID: 572895
• Molecular Formular: C20H24N2O3S
• Molecular Mass: 372.48116
• Monoisotopic Mass: 372.15076364
• SMILES: c1(scc(c1)CC(=O)N1CCN(CC1)CCOc1ccccc1)C(=O)C
• Canonical SMILES: O=C(N1CCN(CC1)CCOc1ccccc1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H24N2O3S/c1-16(23)19-13-17(15-26-19)14-20(24)22-9-7-21(8-10-22)11-12-25-18-5-3-2-4-6-18/h2-6,13,15H,7-12,14H2,1H3
• InChIKey: ZXHLCLVZCWYQSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-acetylthiophen-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-(5-acetylthiophen-3-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]ethanone
• Synonyms: 1-(4-{2-oxo-2-[4-(2-phenoxyethyl)-1-piperazinyl]ethyl}-2-thienyl)ethanone

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5854543
• LogD (pH = 7.4): 2.1957073
• Log P: 2.2131016
• Molar Refractivity: 102.8762 cm^3
• Polarizability: 39.745476 Å^3
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 2.18
• LOG S: -3.78
• Polar Surface Area: 49.85 Å^2
• Rotatable Bonds: 7