(3R,4R)-4-ethyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol

• ChemBase ID: 751744
• Molecular Formular: C12H18N2O3S
• Molecular Mass: 270.34792
• Monoisotopic Mass: 270.10381345
• SMILES: c1(C(=O)N2C[C@H]([C@@](CC2)(O)CC)O)sc(nc1)C
• Canonical SMILES: CC[C@@]1(O)CCN(C[C@H]1O)C(=O)c1cnc(s1)C
• InChI: InChI=1S/C12H18N2O3S/c1-3-12(17)4-5-14(7-10(12)15)11(16)9-6-13-8(2)18-9/h6,10,15,17H,3-5,7H2,1-2H3/t10-,12-/m1/s1
• InChIKey: CQKPASOREMPEBQ-ZYHUDNBSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4R)-4-ethyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• IUPAC Traditional name: (3R,4R)-4-ethyl-1-(2-methyl-1,3-thiazole-5-carbonyl)piperidine-3,4-diol
• Synonyms: (3R*,4R*)-4-ethyl-1-[(2-methyl-1,3-thiazol-5-yl)carbonyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.381513
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.38372275
• LogD (pH = 7.4): -0.38360283
• Log P: -0.38360086
• Molar Refractivity: 68.3466 cm^3
• Polarizability: 26.223574 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.77
• LOG S: -1.82
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2