4-{[6-(morpholin-4-yl)pyridin-3-yl]sulfonyl}morpholine-2-carboxylic acid

• ChemBase ID: 740529
• Molecular Formular: C14H19N3O6S
• Molecular Mass: 357.38216
• Monoisotopic Mass: 357.09945634
• SMILES: S(=O)(=O)(N1CC(C(=O)O)OCC1)c1cnc(N2CCOCC2)cc1
• Canonical SMILES: OC(=O)C1OCCN(C1)S(=O)(=O)c1ccc(nc1)N1CCOCC1
• InChI: InChI=1S/C14H19N3O6S/c18-14(19)12-10-17(5-8-23-12)24(20,21)11-1-2-13(15-9-11)16-3-6-22-7-4-16/h1-2,9,12H,3-8,10H2,(H,18,19)
• InChIKey: UWFSRNYPRFCMBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[6-(morpholin-4-yl)pyridin-3-yl]sulfonyl}morpholine-2-carboxylic acid
• IUPAC Traditional name: 4-[6-(morpholin-4-yl)pyridin-3-ylsulfonyl]morpholine-2-carboxylic acid
• Synonyms: 4-{[6-(4-morpholinyl)-3-pyridinyl]sulfonyl}-2-morpholinecarboxylic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.8132203
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): -2.9842978
• LogD (pH = 7.4): -3.7383208
• Log P: -0.74217033
• Molar Refractivity: 84.5734 cm^3
• Polarizability: 33.083675 Å^3
• Polar Surface Area: 109.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 1
• Log P: -0.1
• LOG S: -1.32
• Polar Surface Area: 109.27 Å^2
• Rotatable Bonds: 3