3-(prop-2-en-1-yl)-1-(4-sulfamoylbutanoyl)piperidine-3-carboxylic acid

• ChemBase ID: 830208
• Molecular Formular: C13H22N2O5S
• Molecular Mass: 318.38918
• Monoisotopic Mass: 318.12494281
• SMILES: S(=O)(=O)(N)CCCC(=O)N1CC(C(=O)O)(CC=C)CCC1
• Canonical SMILES: C=CCC1(CCCN(C1)C(=O)CCCS(=O)(=O)N)C(=O)O
• InChI: InChI=1S/C13H22N2O5S/c1-2-6-13(12(17)18)7-4-8-15(10-13)11(16)5-3-9-21(14,19)20/h2H,1,3-10H2,(H,17,18)(H2,14,19,20)
• InChIKey: XLHBWPLUMAQGKK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(prop-2-en-1-yl)-1-(4-sulfamoylbutanoyl)piperidine-3-carboxylic acid
• IUPAC Traditional name: 3-(prop-2-en-1-yl)-1-(4-sulfamoylbutanoyl)piperidine-3-carboxylic acid
• Synonyms: 3-allyl-1-[4-(aminosulfonyl)butanoyl]-3-piperidinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.934997
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.9408022
• LogD (pH = 7.4): -3.563995
• Log P: -0.3688118
• Molar Refractivity: 77.3203 cm^3
• Polarizability: 30.867962 Å^3
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.05
• LOG S: -2.88
• Polar Surface Area: 117.77 Å^2
• Rotatable Bonds: 7