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

• ChemBase ID: 462245
• Molecular Formular: C17H27N3O2S
• Molecular Mass: 337.48018
• Monoisotopic Mass: 337.18239812
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CC)CCCC
• Canonical SMILES: CCCCN(C(=O)CC1C(=O)NCCN1Cc1cccs1)CC
• InChI: InChI=1S/C17H27N3O2S/c1-3-5-9-19(4-2)16(21)12-15-17(22)18-8-10-20(15)13-14-7-6-11-23-14/h6-7,11,15H,3-5,8-10,12-13H2,1-2H3,(H,18,22)
• InChIKey: BINQTCGNJBGNAU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.293565
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.79510945
• LogD (pH = 7.4): 1.7516211
• Log P: 1.7987846
• Molar Refractivity: 93.0922 cm^3
• Polarizability: 36.145283 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.05
• LOG S: -2.56
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 8