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

• ChemBase ID: 398223
• Molecular Formular: C12H17N3O4S
• Molecular Mass: 299.34608
• Monoisotopic Mass: 299.09397704
• SMILES: S(=O)(=O)(N1CCC(n2cncc2)(C(=O)O)CC1)CC=C
• Canonical SMILES: C=CCS(=O)(=O)N1CCC(CC1)(C(=O)O)n1cncc1
• InChI: InChI=1S/C12H17N3O4S/c1-2-9-20(18,19)15-6-3-12(4-7-15,11(16)17)14-8-5-13-10-14/h2,5,8,10H,1,3-4,6-7,9H2,(H,16,17)
• InChIKey: JPZCMMJFCXHCIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-yl)-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylic acid
• IUPAC Traditional name: 4-(imidazol-1-yl)-1-(prop-2-ene-1-sulfonyl)piperidine-4-carboxylic acid
• Synonyms: 1-(allylsulfonyl)-4-(1H-imidazol-1-yl)piperidine-4-carboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.4115741
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.4228449
• LogD (pH = 7.4): -2.1379611
• Log P: -1.4016004
• Molar Refractivity: 72.6437 cm^3
• Polarizability: 28.69036 Å^3
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.43
• LOG S: -1.35
• Polar Surface Area: 92.5 Å^2
• Rotatable Bonds: 4