N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide

• ChemBase ID: 865888
• Molecular Formular: C15H20N4O3S2
• Molecular Mass: 368.4743
• Monoisotopic Mass: 368.09768252
• SMILES: c1(nc2c(s1)cccc2)N1CC(NC(=O)CNS(=O)(=O)C)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)c1nc2c(s1)cccc2)CNS(=O)(=O)C
• InChI: InChI=1S/C15H20N4O3S2/c1-24(21,22)16-9-14(20)17-11-5-4-8-19(10-11)15-18-12-6-2-3-7-13(12)23-15/h2-3,6-7,11,16H,4-5,8-10H2,1H3,(H,17,20)
• InChIKey: OZZFIYPTNOZINB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide
• IUPAC Traditional name: N-[1-(1,3-benzothiazol-2-yl)piperidin-3-yl]-2-methanesulfonamidoacetamide
• Synonyms: N~1~-[1-(1,3-benzothiazol-2-yl)-3-piperidinyl]-N~2~-(methylsulfonyl)glycinamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.150013
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7824815
• LogD (pH = 7.4): 0.7822592
• Log P: 0.78294855
• Molar Refractivity: 92.0399 cm^3
• Polarizability: 37.317734 Å^3
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.2
• LOG S: -3.37
• Polar Surface Area: 91.4 Å^2
• Rotatable Bonds: 4