N-(1-methanesulfonylpiperidin-4-yl)-2-(1H-pyrazol-1-yl)butanamide

• ChemBase ID: 373902
• Molecular Formular: C13H22N4O3S
• Molecular Mass: 314.40378
• Monoisotopic Mass: 314.14126158
• SMILES: S(=O)(=O)(N1CCC(NC(=O)C(n2nccc2)CC)CC1)C
• Canonical SMILES: CCC(n1cccn1)C(=O)NC1CCN(CC1)S(=O)(=O)C
• InChI: InChI=1S/C13H22N4O3S/c1-3-12(17-8-4-7-14-17)13(18)15-11-5-9-16(10-6-11)21(2,19)20/h4,7-8,11-12H,3,5-6,9-10H2,1-2H3,(H,15,18)
• InChIKey: NWYPAIIEMMTHDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(1-methanesulfonylpiperidin-4-yl)-2-(1H-pyrazol-1-yl)butanamide
• IUPAC Traditional name: N-(1-methanesulfonylpiperidin-4-yl)-2-(pyrazol-1-yl)butanamide
• Synonyms: N-[1-(methylsulfonyl)-4-piperidinyl]-2-(1H-pyrazol-1-yl)butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.746088
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.8642559
• LogD (pH = 7.4): -0.8641528
• Log P: -0.8641515
• Molar Refractivity: 90.1061 cm^3
• Polarizability: 31.420498 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: 0.02
• LOG S: -2.82
• Polar Surface Area: 84.3 Å^2
• Rotatable Bonds: 4