3-(2-amino-1,3-thiazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one

• ChemBase ID: 572540
• Molecular Formular: C12H19N3O3S
• Molecular Mass: 285.36256
• Monoisotopic Mass: 285.11471248
• SMILES: N1(C(=O)CCc2nc(sc2)N)C[C@H]([C@H](CC1)CO)O
• Canonical SMILES: OC[C@H]1CCN(C[C@H]1O)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C12H19N3O3S/c13-12-14-9(7-19-12)1-2-11(18)15-4-3-8(6-16)10(17)5-15/h7-8,10,16-17H,1-6H2,(H2,13,14)/t8-,10-/m1/s1
• InChIKey: ZVZRCPOFMUCPAS-PSASIEDQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• IUPAC Traditional name: 3-(2-amino-1,3-thiazol-4-yl)-1-[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]propan-1-one
• Synonyms: (3S*,4R*)-1-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-4-(hydroxymethyl)-3-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.4327755
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -1.2318009
• LogD (pH = 7.4): -1.1715106
• Log P: -1.1706815
• Molar Refractivity: 72.3455 cm^3
• Polarizability: 27.642761 Å^3
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -1.27
• LOG S: -1.51
• Polar Surface Area: 99.68 Å^2
• Rotatable Bonds: 4