N-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanesulfonamide

• ChemBase ID: 404134
• Molecular Formular: C12H22N4O2S2
• Molecular Mass: 318.45868
• Monoisotopic Mass: 318.11841796
• SMILES: c1(ncc(s1)CN1CCC(NS(=O)(=O)C)CC1)N(C)C
• Canonical SMILES: CN(c1ncc(s1)CN1CCC(CC1)NS(=O)(=O)C)C
• InChI: InChI=1S/C12H22N4O2S2/c1-15(2)12-13-8-11(19-12)9-16-6-4-10(5-7-16)14-20(3,17)18/h8,10,14H,4-7,9H2,1-3H3
• InChIKey: QEDWMDMTZFAJFX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• IUPAC Traditional name: N-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}piperidin-4-yl)methanesulfonamide
• Synonyms: N-(1-{[2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-4-piperidinyl)methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.531943
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.7137951
• LogD (pH = 7.4): -0.2037157
• Log P: 0.023231858
• Molar Refractivity: 81.9217 cm^3
• Polarizability: 31.985527 Å^3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.61
• LOG S: -1.3
• Polar Surface Area: 65.54 Å^2
• Rotatable Bonds: 4