2-(5-acetylthiophen-3-yl)-1-[4-(thiomorpholin-4-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 835913
• Molecular Formular: C17H24N2O2S2
• Molecular Mass: 352.51466
• Monoisotopic Mass: 352.12792002
• SMILES: c1(scc(c1)CC(=O)N1CCC(N2CCSCC2)CC1)C(=O)C
• Canonical SMILES: O=C(N1CCC(CC1)N1CCSCC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C17H24N2O2S2/c1-13(20)16-10-14(12-23-16)11-17(21)19-4-2-15(3-5-19)18-6-8-22-9-7-18/h10,12,15H,2-9,11H2,1H3
• InChIKey: CGAKUKVIMQRITB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.921623
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.8512261
• LogD (pH = 7.4): -0.122285515
• Log P: 1.1098974
• Molar Refractivity: 97.0851 cm^3
• Polarizability: 37.338184 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.41
• LOG S: -2.97
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 4