ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate

• ChemBase ID: 384800
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: c1(scc(c1)CC(=O)N1CCN(C(=O)OCC)CC1)C(=O)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C15H20N2O4S/c1-3-21-15(20)17-6-4-16(5-7-17)14(19)9-12-8-13(11(2)18)22-10-12/h8,10H,3-7,9H2,1-2H3
• InChIKey: UEGFZQHEYLAQSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-[2-(5-acetylthiophen-3-yl)acetyl]piperazine-1-carboxylate
• Synonyms: ethyl 4-[(5-acetyl-3-thienyl)acetyl]piperazine-1-carboxylate

CALCULATED PROPERTIES

供应商提供(Chembridge)

• LOG S: -2.8
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• H Acceptors: 4
• H Donor: 0
• Log P: 1.45

JChem

• Molar Refractivity: 82.9674 cm^3
• Polarizability: 31.785418 Å^3
• Polar Surface Area: 66.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true
• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.7720455
• LogD (pH = 7.4): 0.7720455
• Log P: 0.7720455