1-(propane-1-sulfonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 846927
• Molecular Formular: C12H19N3O4S
• Molecular Mass: 301.36196
• Monoisotopic Mass: 301.1096271
• SMILES: C1(n2nccc2)(C(=O)O)CCN(S(=O)(=O)CCC)CC1
• Canonical SMILES: CCCS(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C12H19N3O4S/c1-2-10-20(18,19)14-8-4-12(5-9-14,11(16)17)15-7-3-6-13-15/h3,6-7H,2,4-5,8-10H2,1H3,(H,16,17)
• InChIKey: HQVIHFMTMDOAFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(propane-1-sulfonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(propane-1-sulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-(propylsulfonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4950948
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.1274877
• LogD (pH = 7.4): -3.4949408
• Log P: -0.27331337
• Molar Refractivity: 83.8055 cm^3
• Polarizability: 28.935728 Å^3
• Polar Surface Area: 92.5 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: 1.04
• LOG S: -1.89
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4