4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

• ChemBase ID: 336602
• Molecular Formular: C18H34N4O3S
• Molecular Mass: 386.55256
• Monoisotopic Mass: 386.23516197
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CC(N(CC1)C)C)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCN(C(C1)C)C
• InChI: InChI=1S/C18H34N4O3S/c1-15-12-21(8-7-20(15)5)13-16-11-19-17(22(16)9-10-25-6)26(23,24)14-18(2,3)4/h11,15H,7-10,12-14H2,1-6H3
• InChIKey: DKWUMIRHPFKFNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine
• IUPAC Traditional name: 4-{[2-(2,2-dimethylpropanesulfonyl)-3-(2-methoxyethyl)imidazol-4-yl]methyl}-1,2-dimethylpiperazine
• Synonyms: 4-{[2-[(2,2-dimethylpropyl)sulfonyl]-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-1,2-dimethylpiperazine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 0.17801745
• LogD (pH = 7.4): 1.36669
• Log P: 1.4556206
• Molar Refractivity: 105.3783 cm^3
• Polarizability: 41.866867 Å^3
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.09
• LOG S: 0.52
• Polar Surface Area: 67.67 Å^2
• Rotatable Bonds: 7