(3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol

• ChemBase ID: 695989
• Molecular Formular: C18H17N3O4S
• Molecular Mass: 371.41028
• Monoisotopic Mass: 371.09397704
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@H](c2cc3c(OCO3)cc2)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C18H17N3O4S/c22-14-9-20(17(23)13-8-21-5-6-26-18(21)19-13)4-3-12(14)11-1-2-15-16(7-11)25-10-24-15/h1-2,5-8,12,14,22H,3-4,9-10H2/t12-,14+/m0/s1
• InChIKey: AHBYDZRUUMQGKC-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• IUPAC Traditional name: (3S,4S)-4-(2H-1,3-benzodioxol-5-yl)-1-{imidazo[2,1-b][1,3]thiazole-6-carbonyl}piperidin-3-ol
• Synonyms: (3S*,4S*)-4-(1,3-benzodioxol-5-yl)-1-(imidazo[2,1-b][1,3]thiazol-6-ylcarbonyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.467653
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3745347
• LogD (pH = 7.4): 1.3745658
• Log P: 1.3745663
• Molar Refractivity: 105.8492 cm^3
• Polarizability: 36.070076 Å^3
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.02
• LOG S: -2.78
• Polar Surface Area: 76.3 Å^2
• Rotatable Bonds: 2