ethyl 4-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate

• ChemBase ID: 553595
• Molecular Formular: C16H28N4O5S
• Molecular Mass: 388.48232
• Monoisotopic Mass: 388.17804102
• SMILES: c1(n(c(cn1)CN1CCN(C(=O)OCC)CC1)CCOC)S(=O)(=O)CC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC)CN1CCN(CC1)C(=O)OCC
• InChI: InChI=1S/C16H28N4O5S/c1-4-25-16(21)19-8-6-18(7-9-19)13-14-12-17-15(26(22,23)5-2)20(14)10-11-24-3/h12H,4-11,13H2,1-3H3
• InChIKey: HRRYZPQSHHQBHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 4-{[2-(ethanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperazine-1-carboxylate
• IUPAC Traditional name: ethyl 4-{[2-(ethanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}piperazine-1-carboxylate
• Synonyms: ethyl 4-{[2-(ethylsulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1-piperazinecarboxylate

CALCULATED PROPERTIES

JChem

• Acid pKa: 19.792173
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): -0.027918484
• LogD (pH = 7.4): -0.023513485
• Log P: -0.023457032
• Molar Refractivity: 98.2092 cm^3
• Polarizability: 38.658897 Å^3
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 8
• H Donor: 0
• Log P: 1.07
• LOG S: -0.56
• Polar Surface Area: 93.97 Å^2
• Rotatable Bonds: 5