1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}-2-(1,3-thiazol-2-yl)piperidine

• ChemBase ID: 621614
• Molecular Formular: C20H32N4O3S2
• Molecular Mass: 440.62308
• Monoisotopic Mass: 440.1915829
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1C(c2nccs2)CCCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCCC1c1nccs1
• InChI: InChI=1S/C20H32N4O3S2/c1-20(2,3)15-29(25,26)19-22-13-16(24(19)10-11-27-4)14-23-9-6-5-7-17(23)18-21-8-12-28-18/h8,12-13,17H,5-7,9-11,14-15H2,1-4H3
• InChIKey: JSTPLPPTIKYDRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.692742
• LogD (pH = 7.4): 2.7104502
• Log P: 2.7106807
• Molar Refractivity: 115.9447 cm^3
• Polarizability: 45.8966 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 2.52
• LOG S: -1.39
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 8