4-(1H-imidazol-1-yl)-1-(2-methylbenzenesulfonyl)piperidine-4-carboxylic acid

• ChemBase ID: 508171
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)c1c(C)cccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1C)n1cncc1
• InChI: InChI=1S/C16H19N3O4S/c1-13-4-2-3-5-14(13)24(22,23)19-9-6-16(7-10-19,15(20)21)18-11-8-17-12-18/h2-5,8,11-12H,6-7,9-10H2,1H3,(H,20,21)
• InChIKey: GGIRMCSYTBRNDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(2-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(2-methylbenzenesulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-[(2-methylphenyl)sulfonyl]piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Polarizability: 34.678528 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 3.2152896
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.32021502
• LogD (pH = 7.4): -0.39405197
• Log P: 0.33968452
• Molar Refractivity: 88.5474 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3
• H Acceptors: 5
• H Donor: 1
• Log P: 1.91
• LOG S: -2.98