N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide

• ChemBase ID: 467608
• Molecular Formular: C16H25N3O2S
• Molecular Mass: 323.4536
• Monoisotopic Mass: 323.16674806
• SMILES: C(C(=O)N(C(C)C)CC)C1N(Cc2sccc2)CCNC1=O
• Canonical SMILES: CCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)C(C)C
• InChI: InChI=1S/C16H25N3O2S/c1-4-19(12(2)3)15(20)10-14-16(21)17-7-8-18(14)11-13-6-5-9-22-13/h5-6,9,12,14H,4,7-8,10-11H2,1-3H3,(H,17,21)
• InChIKey: CDZSGTFMZSXTDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-ethyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]-N-(propan-2-yl)acetamide
• IUPAC Traditional name: N-ethyl-N-isopropyl-2-[3-oxo-1-(thiophen-2-ylmethyl)piperazin-2-yl]acetamide
• Synonyms: N-ethyl-N-isopropyl-2-[3-oxo-1-(2-thienylmethyl)-2-piperazinyl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.2499075
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.29924813
• LogD (pH = 7.4): 1.2070256
• Log P: 1.2482686
• Molar Refractivity: 88.386 cm^3
• Polarizability: 34.308407 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 0.33
• LOG S: -3.15
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6