1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

• ChemBase ID: 746948
• Molecular Formular: C11H17N3O5S
• Molecular Mass: 303.33478
• Monoisotopic Mass: 303.08889166
• SMILES: S(=O)(=O)(c1c([nH]nc1C)C)N1CCC(C(=O)O)(CC1)O
• Canonical SMILES: Cc1[nH]nc(c1S(=O)(=O)N1CCC(CC1)(O)C(=O)O)C
• InChI: InChI=1S/C11H17N3O5S/c1-7-9(8(2)13-12-7)20(18,19)14-5-3-11(17,4-6-14)10(15)16/h17H,3-6H2,1-2H3,(H,12,13)(H,15,16)
• InChIKey: VLWOYHYWCNHLLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-ylsulfonyl)-4-hydroxypiperidine-4-carboxylic acid
• Synonyms: 1-[(3,5-dimethyl-1H-pyrazol-4-yl)sulfonyl]-4-hydroxypiperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.1034667
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -3.7570677
• LogD (pH = 7.4): -4.786131
• Log P: -1.6737711
• Molar Refractivity: 71.2866 cm^3
• Polarizability: 27.636156 Å^3
• Polar Surface Area: 123.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.12
• LOG S: -0.92
• Polar Surface Area: 123.59 Å^2
• Rotatable Bonds: 2