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

• ChemBase ID: 725299
• Molecular Formular: C16H19N3O4S
• Molecular Mass: 349.40476
• Monoisotopic Mass: 349.1096271
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)c1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)S(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C16H19N3O4S/c1-13-3-2-4-14(11-13)24(22,23)19-8-5-16(6-9-19,15(20)21)18-10-7-17-12-18/h2-4,7,10-12H,5-6,8-9H2,1H3,(H,20,21)
• InChIKey: QBJNTYMXAUWDGV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.0678914
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.31948048
• LogD (pH = 7.4): -0.3943541
• Log P: 0.33802935
• Molar Refractivity: 88.5474 cm^3
• Polarizability: 34.677082 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: 1.91
• LOG S: -2.98
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3