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

• ChemBase ID: 430247
• Molecular Formular: C12H19N3O3S2
• Molecular Mass: 317.42756
• Monoisotopic Mass: 317.08678348
• SMILES: S(=O)(=O)(NC1CCN(C(=O)Cc2nc(sc2)C)CC1)C
• Canonical SMILES: O=C(N1CCC(CC1)NS(=O)(=O)C)Cc1csc(n1)C
• InChI: InChI=1S/C12H19N3O3S2/c1-9-13-11(8-19-9)7-12(16)15-5-3-10(4-6-15)14-20(2,17)18/h8,10,14H,3-7H2,1-2H3
• InChIKey: LILAAXSOPFIYCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524287
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.057183
• LogD (pH = 7.4): -1.0558714
• Log P: -1.0558254
• Molar Refractivity: 76.6849 cm^3
• Polarizability: 30.514036 Å^3
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: -0.36
• LOG S: -2.52
• Polar Surface Area: 79.37 Å^2
• Rotatable Bonds: 3