1-(3-methylbenzenesulfonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

• ChemBase ID: 602595
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2nccc2)(C(=O)O)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cccn1
• InChI: InChI=1S/C16H19N3O4S/c1-13-4-2-5-14(12-13)24(22,23)18-10-6-16(7-11-18,15(20)21)19-9-3-8-17-19/h2-5,8-9,12H,6-7,10-11H2,1H3,(H,20,21)
• InChIKey: LVQBWBAJQKCUOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methylbenzenesulfonyl)-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(3-methylbenzenesulfonyl)-4-(pyrazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 1-[(3-methylphenyl)sulfonyl]-4-(1H-pyrazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.140031
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.8868707
• LogD (pH = 7.4): -1.9775243
• Log P: 1.2132394
• Molar Refractivity: 99.5993 cm^3
• Polarizability: 34.671776 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.29
• LOG S: -3.31
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3