4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine

• ChemBase ID: 691447
• Molecular Formular: C17H22N4O3S
• Molecular Mass: 362.44658
• Monoisotopic Mass: 362.14126158
• SMILES: S(=O)(=O)(N1CCOCC1)c1ccc(CN2Cc3c([nH]cn3)CC2)cc1
• Canonical SMILES: O=S(=O)(c1ccc(cc1)CN1CCc2c(C1)nc[nH]2)N1CCOCC1
• InChI: InChI=1S/C17H22N4O3S/c22-25(23,21-7-9-24-10-8-21)15-3-1-14(2-4-15)11-20-6-5-16-17(12-20)19-13-18-16/h1-4,13H,5-12H2,(H,18,19)
• InChIKey: AKKFKDCDWKCPTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-{1H,4H,5H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine
• IUPAC Traditional name: 4-(4-{1H,4H,6H,7H-imidazo[4,5-c]pyridin-5-ylmethyl}benzenesulfonyl)morpholine
• Synonyms: 5-[4-(morpholin-4-ylsulfonyl)benzyl]-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.044271
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7478187
• LogD (pH = 7.4): -0.13448326
• Log P: 0.16818818
• Molar Refractivity: 95.9692 cm^3
• Polarizability: 37.446392 Å^3
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: -0.03
• LOG S: -0.81
• Polar Surface Area: 78.53 Å^2
• Rotatable Bonds: 3