2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydro-1λ6,2-benzothiazole-1,1,3-trione

• ChemBase ID: 677537
• Molecular Formular: C18H20N4O4S
• Molecular Mass: 388.4408
• Monoisotopic Mass: 388.12052614
• SMILES: S1(=O)(=O)N(C(=O)c2c1cccc2)CCC(=O)N1CC(c2[nH]ncc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1ccn[nH]1)CCN1C(=O)c2c(S1(=O)=O)cccc2
• InChI: InChI=1S/C18H20N4O4S/c23-17(21-10-3-4-13(12-21)15-7-9-19-20-15)8-11-22-18(24)14-5-1-2-6-16(14)27(22,25)26/h1-2,5-7,9,13H,3-4,8,10-12H2,(H,19,20)
• InChIKey: QUUBHFQHROQNAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-2,3-dihydro-1λ^6,2-benzothiazole-1,1,3-trione
• IUPAC Traditional name: 2-{3-oxo-3-[3-(2H-pyrazol-3-yl)piperidin-1-yl]propyl}-1λ^6,2-benzothiazole-1,1,3-trione
• Synonyms: 2-{3-oxo-3-[3-(1H-pyrazol-5-yl)piperidin-1-yl]propyl}-1,2-benzisothiazol-3(2H)-one 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.5488825
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.4867129
• LogD (pH = 7.4): 0.48687014
• Log P: 0.48687246
• Molar Refractivity: 100.0193 cm^3
• Polarizability: 38.271526 Å^3
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.08
• LOG S: -4.0
• Polar Surface Area: 103.44 Å^2
• Rotatable Bonds: 4