2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide

• ChemBase ID: 850976
• Molecular Formular: C12H19N3O2S
• Molecular Mass: 269.36316
• Monoisotopic Mass: 269.11979786
• SMILES: c1(sc(nc1C)C)CC(=O)N[C@H]1[C@H](O)CNCC1
• Canonical SMILES: O=C(Cc1sc(nc1C)C)N[C@@H]1CCNC[C@H]1O
• InChI: InChI=1S/C12H19N3O2S/c1-7-11(18-8(2)14-7)5-12(17)15-9-3-4-13-6-10(9)16/h9-10,13,16H,3-6H2,1-2H3,(H,15,17)/t9-,10-/m1/s1
• InChIKey: JWMRTMCZSWVPLS-NXEZZACHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• IUPAC Traditional name: 2-(dimethyl-1,3-thiazol-5-yl)-N-[(3R,4R)-3-hydroxypiperidin-4-yl]acetamide
• Synonyms: 2-(2,4-dimethyl-1,3-thiazol-5-yl)-N-[(3R*,4R*)-3-hydroxypiperidin-4-yl]acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.1782
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -4.1322756
• LogD (pH = 7.4): -2.960968
• Log P: -0.97314185
• Molar Refractivity: 69.3627 cm^3
• Polarizability: 27.190622 Å^3
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.01
• LOG S: -1.61
• Polar Surface Area: 74.25 Å^2
• Rotatable Bonds: 3