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

• ChemBase ID: 704627
• Molecular Formular: C13H15N3O4S2
• Molecular Mass: 341.4059
• Monoisotopic Mass: 341.05039798
• SMILES: S(=O)(=O)(c1sccc1)N1CCC(n2cncc2)(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1(CCN(CC1)S(=O)(=O)c1cccs1)n1cncc1
• InChI: InChI=1S/C13H15N3O4S2/c17-12(18)13(15-8-5-14-10-15)3-6-16(7-4-13)22(19,20)11-2-1-9-21-11/h1-2,5,8-10H,3-4,6-7H2,(H,17,18)
• InChIKey: MEXUXMNWLQIIEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(thiophene-2-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 4-(1H-imidazol-1-yl)-1-(2-thienylsulfonyl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.3657897
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.24571718
• LogD (pH = 7.4): -0.960601
• Log P: -0.22495425
• Molar Refractivity: 79.7719 cm^3
• Polarizability: 31.705276 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: 1.05
• LOG S: -2.19
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 3