(3R,4R)-4-(hydroxymethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-ol

• ChemBase ID: 864858
• Molecular Formular: C14H16N2O3S2
• Molecular Mass: 324.41844
• Monoisotopic Mass: 324.06023438
• SMILES: c1(nc(sc1)c1sccc1)C(=O)N1C[C@@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@@H]1O)C(=O)c1csc(n1)c1cccs1
• InChI: InChI=1S/C14H16N2O3S2/c17-7-9-3-4-16(6-11(9)18)14(19)10-8-21-13(15-10)12-2-1-5-20-12/h1-2,5,8-9,11,17-18H,3-4,6-7H2/t9-,11+/m1/s1
• InChIKey: RFRWJLMGNIENSY-KOLCDFICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-(hydroxymethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• IUPAC Traditional name: (3R,4R)-4-(hydroxymethyl)-1-[2-(thiophen-2-yl)-1,3-thiazole-4-carbonyl]piperidin-3-ol
• Synonyms: (3R*,4R*)-4-(hydroxymethyl)-1-{[2-(2-thienyl)-1,3-thiazol-4-yl]carbonyl}-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.434332
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.86311305
• LogD (pH = 7.4): 0.86311305
• Log P: 0.8631131
• Molar Refractivity: 91.5627 cm^3
• Polarizability: 31.553999 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.33
• LOG S: -2.59
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3