3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}pyridine

• ChemBase ID: 685535
• Molecular Formular: C14H18N4O2S
• Molecular Mass: 306.38332
• Monoisotopic Mass: 306.11504684
• SMILES: S(=O)(=O)(N1CCC(c2n(ccn2)C)CC1)c1cnccc1
• Canonical SMILES: Cn1ccnc1C1CCN(CC1)S(=O)(=O)c1cccnc1
• InChI: InChI=1S/C14H18N4O2S/c1-17-10-7-16-14(17)12-4-8-18(9-5-12)21(19,20)13-3-2-6-15-11-13/h2-3,6-7,10-12H,4-5,8-9H2,1H3
• InChIKey: PMXGKENNJDCZAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[4-(1-methyl-1H-imidazol-2-yl)piperidin-1-yl]sulfonyl}pyridine
• IUPAC Traditional name: 3-[4-(1-methylimidazol-2-yl)piperidin-1-ylsulfonyl]pyridine
• Synonyms: 3-{[4-(1-methyl-1H-imidazol-2-yl)-1-piperidinyl]sulfonyl}pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.38896418
• LogD (pH = 7.4): 0.27429724
• Log P: 0.30692923
• Molar Refractivity: 79.9408 cm^3
• Polarizability: 31.382954 Å^3
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 0
• Log P: 0.56
• LOG S: -1.91
• Polar Surface Area: 68.09 Å^2
• Rotatable Bonds: 2