4-methanesulfonyl-2-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}morpholine

• ChemBase ID: 348119
• Molecular Formular: C14H18N4O3S
• Molecular Mass: 322.38272
• Monoisotopic Mass: 322.10996146
• SMILES: S(=O)(=O)(N1CC(Cn2c(ncc2)c2ccncc2)OCC1)C
• Canonical SMILES: CS(=O)(=O)N1CCOC(C1)Cn1ccnc1c1ccncc1
• InChI: InChI=1S/C14H18N4O3S/c1-22(19,20)18-8-9-21-13(11-18)10-17-7-6-16-14(17)12-2-4-15-5-3-12/h2-7,13H,8-11H2,1H3
• InChIKey: VZDHYXIFZTUFOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonyl-2-{[2-(pyridin-4-yl)-1H-imidazol-1-yl]methyl}morpholine
• IUPAC Traditional name: 4-methanesulfonyl-2-{[2-(pyridin-4-yl)imidazol-1-yl]methyl}morpholine
• Synonyms: 4-(methylsulfonyl)-2-[(2-pyridin-4-yl-1H-imidazol-1-yl)methyl]morpholine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): -1.099947
• LogD (pH = 7.4): -0.55068004
• Log P: -0.532606
• Molar Refractivity: 91.4902 cm^3
• Polarizability: 32.86748 Å^3
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: -0.5
• LOG S: -2.43
• Polar Surface Area: 77.32 Å^2
• Rotatable Bonds: 3