2-(4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}phenoxy)acetamide

• ChemBase ID: 692315
• Molecular Formular: C14H20N2O6S
• Molecular Mass: 344.3834
• Monoisotopic Mass: 344.10420737
• SMILES: S(=O)(=O)(N1C[C@H]([C@H](CC1)CO)O)c1ccc(OCC(=O)N)cc1
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)S(=O)(=O)c1ccc(cc1)OCC(=O)N
• InChI: InChI=1S/C14H20N2O6S/c15-14(19)9-22-11-1-3-12(4-2-11)23(20,21)16-6-5-10(8-17)13(18)7-16/h1-4,10,13,17-18H,5-9H2,(H2,15,19)/t10-,13-/m1/s1
• InChIKey: QLDQNMHSPZHUSF-ZWNOBZJWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]sulfonyl}phenoxy)acetamide
• IUPAC Traditional name: 2-{4-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-ylsulfonyl]phenoxy}acetamide
• Synonyms: 2-(4-{[(3S*,4R*)-3-hydroxy-4-(hydroxymethyl)-1-piperidinyl]sulfonyl}phenoxy)acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.092946
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.7146884
• LogD (pH = 7.4): -1.7146884
• Log P: -1.7146884
• Molar Refractivity: 82.1843 cm^3
• Polarizability: 32.88211 Å^3
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 3
• Log P: -0.67
• LOG S: -2.45
• Polar Surface Area: 130.16 Å^2
• Rotatable Bonds: 5