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

• ChemBase ID: 864169
• Molecular Formular: C16H17N3O2S2
• Molecular Mass: 347.45508
• Monoisotopic Mass: 347.0762188
• SMILES: c1(nc2n(c1)ccs2)C(=O)N1C[C@H]([C@H](c2c(ccs2)C)CC1)O
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)C(=O)c1cn2c(n1)scc2
• InChI: InChI=1S/C16H17N3O2S2/c1-10-3-6-22-14(10)11-2-4-18(9-13(11)20)15(21)12-8-19-5-7-23-16(19)17-12/h3,5-8,11,13,20H,2,4,9H2,1H3/t11-,13-/m1/s1
• InChIKey: ZYRPZIFRYLJMLA-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.361615
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.177604
• LogD (pH = 7.4): 2.1776352
• Log P: 2.1776357
• Molar Refractivity: 102.0686 cm^3
• Polarizability: 34.000057 Å^3
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 1.55
• LOG S: -3.06
• Polar Surface Area: 57.84 Å^2
• Rotatable Bonds: 2