N-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide

• ChemBase ID: 424836
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(c1cn(nc1)C)N1C(CCNC(=O)C)CCCC1
• Canonical SMILES: CC(=O)NCCC1CCCCN1S(=O)(=O)c1cnn(c1)C
• InChI: InChI=1S/C13H22N4O3S/c1-11(18)14-7-6-12-5-3-4-8-17(12)21(19,20)13-9-15-16(2)10-13/h9-10,12H,3-8H2,1-2H3,(H,14,18)
• InChIKey: SRJNZKVVJLXDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]piperidin-2-yl}ethyl)acetamide
• IUPAC Traditional name: N-{2-[1-(1-methylpyrazol-4-ylsulfonyl)piperidin-2-yl]ethyl}acetamide
• Synonyms: N-(2-{1-[(1-methyl-1H-pyrazol-4-yl)sulfonyl]-2-piperidinyl}ethyl)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.11194
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.55355823
• LogD (pH = 7.4): -0.55355555
• Log P: -0.5535555
• Molar Refractivity: 90.9839 cm^3
• Polarizability: 31.319532 Å^3
• Polar Surface Area: 84.3 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: -0.23
• LOG S: -2.61
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4