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

• ChemBase ID: 359795
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: C(C1N(Cc2sccc2)CCNC1=O)C(=O)N(CCn1cncc1)C
• Canonical SMILES: O=C1NCCN(C1CC(=O)N(CCn1cncc1)C)Cc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-20(8-9-21-6-4-18-13-21)16(23)11-15-17(24)19-5-7-22(15)12-14-3-2-10-25-14/h2-4,6,10,13,15H,5,7-9,11-12H2,1H3,(H,19,24)
• InChIKey: WGNHCOQNAYHKMN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.906842
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.5721109
• LogD (pH = 7.4): -0.09708538
• Log P: 0.025004538
• Molar Refractivity: 96.4105 cm^3
• Polarizability: 37.05947 Å^3
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.21
• LOG S: -0.67
• Polar Surface Area: 70.47 Å^2
• Rotatable Bonds: 7