(3R,4R)-4-(hydroxymethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-3-ol

• ChemBase ID: 612827
• Molecular Formular: C14H18N2O4S2
• Molecular Mass: 342.43372
• Monoisotopic Mass: 342.07079907
• SMILES: S(=O)(=O)(N1C[C@@H]([C@H](CC1)CO)O)c1cc2sc(nc2cc1)C
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)S(=O)(=O)c1ccc2c(c1)sc(n2)C
• InChI: InChI=1S/C14H18N2O4S2/c1-9-15-12-3-2-11(6-14(12)21-9)22(19,20)16-5-4-10(8-17)13(18)7-16/h2-3,6,10,13,17-18H,4-5,7-8H2,1H3/t10-,13+/m1/s1
• InChIKey: RFCDYOVZBJWPAP-MFKMUULPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-(2-methyl-1,3-benzothiazol-6-ylsulfonyl)piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-[(2-methyl-1,3-benzothiazol-6-yl)sulfonyl]-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4065075
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.034922667
• LogD (pH = 7.4): 0.035228908
• Log P: 0.035232857
• Molar Refractivity: 83.3257 cm^3
• Polarizability: 34.27832 Å^3
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.37
• LOG S: -2.01
• Polar Surface Area: 90.73 Å^2
• Rotatable Bonds: 2