N-[(1-{[2-(2,2-dimethylpropanesulfonyl)-1-(2-methoxyethyl)-1H-imidazol-5-yl]methyl}piperidin-3-yl)methyl]acetamide

• ChemBase ID: 788969
• Molecular Formular: C20H36N4O4S
• Molecular Mass: 428.58924
• Monoisotopic Mass: 428.24572665
• SMILES: c1(S(=O)(=O)CC(C)(C)C)n(c(cn1)CN1CC(CNC(=O)C)CCC1)CCOC
• Canonical SMILES: COCCn1c(cnc1S(=O)(=O)CC(C)(C)C)CN1CCCC(C1)CNC(=O)C
• InChI: InChI=1S/C20H36N4O4S/c1-16(25)21-11-17-7-6-8-23(13-17)14-18-12-22-19(24(18)9-10-28-5)29(26,27)15-20(2,3)4/h12,17H,6-11,13-15H2,1-5H3,(H,21,25)
• InChIKey: AOFFILIQMWTUHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.073508
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 0.4059941
• LogD (pH = 7.4): 0.7182396
• Log P: 0.7241079
• Molar Refractivity: 114.4542 cm^3
• Polarizability: 45.25719 Å^3
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: 0.63
• LOG S: -1.53
• Polar Surface Area: 93.53 Å^2
• Rotatable Bonds: 9