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

• ChemBase ID: 321921
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2c(ncc2)C)(C(=O)O)CC1)c1ccccc1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1ccccc1)n1ccnc1C
• InChI: InChI=1S/C16H19N3O4S/c1-13-17-9-12-19(13)16(15(20)21)7-10-18(11-8-16)24(22,23)14-5-3-2-4-6-14/h2-6,9,12H,7-8,10-11H2,1H3,(H,20,21)
• InChIKey: QWGIHIJADISCIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(benzenesulfonyl)-4-(2-methyl-1H-imidazol-1-yl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-(benzenesulfonyl)-4-(2-methylimidazol-1-yl)piperidine-4-carboxylic acid
• Synonyms: 4-(2-methyl-1H-imidazol-1-yl)-1-(phenylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.205881
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5370261
• LogD (pH = 7.4): -0.87797666
• Log P: -0.5292692
• Molar Refractivity: 87.9469 cm^3
• Polarizability: 34.67666 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: 1.53
• LOG S: -2.66
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3