N-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]methanesulfonamide

• ChemBase ID: 744264
• Molecular Formular: C15H18N2O3S2
• Molecular Mass: 338.44502
• Monoisotopic Mass: 338.07588445
• SMILES: S(=O)(=O)(NC1CCN(C(=O)c2cc3c(scc3)cc2)CC1)C
• Canonical SMILES: O=C(c1ccc2c(c1)ccs2)N1CCC(CC1)NS(=O)(=O)C
• InChI: InChI=1S/C15H18N2O3S2/c1-22(19,20)16-13-4-7-17(8-5-13)15(18)12-2-3-14-11(10-12)6-9-21-14/h2-3,6,9-10,13,16H,4-5,7-8H2,1H3
• InChIKey: KQTRABYPGGLFEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]methanesulfonamide
• IUPAC Traditional name: N-[1-(1-benzothiophene-5-carbonyl)piperidin-4-yl]methanesulfonamide
• Synonyms: N-[1-(1-benzothien-5-ylcarbonyl)-4-piperidinyl]methanesulfonamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.524104
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.67232573
• LogD (pH = 7.4): 0.67229736
• Log P: 0.67232627
• Molar Refractivity: 86.6965 cm^3
• Polarizability: 34.97409 Å^3
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.92
• LOG S: -3.31
• Polar Surface Area: 66.48 Å^2
• Rotatable Bonds: 2