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

• ChemBase ID: 585391
• Molecular Formular: C17H23N5O2S
• Molecular Mass: 361.46182
• Monoisotopic Mass: 361.157246
• SMILES: N1(C(C(=O)NCC1)CC(=O)NCc1n(ccn1)CC)Cc1sccc1
• Canonical SMILES: CCn1ccnc1CNC(=O)CC1C(=O)NCCN1Cc1cccs1
• InChI: InChI=1S/C17H23N5O2S/c1-2-21-7-5-18-15(21)11-20-16(23)10-14-17(24)19-6-8-22(14)12-13-4-3-9-25-13/h3-5,7,9,14H,2,6,8,10-12H2,1H3,(H,19,24)(H,20,23)
• InChIKey: DZCZGMFVVXUPCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• LogD (pH = 7.4): 0.08572212
• Log P: 0.15405512
• Molar Refractivity: 96.113 cm^3
• Polarizability: 36.97978 Å^3
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 13.286756
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.4231242

供应商提供(Chembridge)

• Log P: 0.84
• LOG S: -1.4
• Polar Surface Area: 79.26 Å^2
• Rotatable Bonds: 6
• H Acceptors: 5
• H Donor: 2