(3S,4R)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol

• ChemBase ID: 627217
• Molecular Formular: C16H18ClN3OS2
• Molecular Mass: 367.91662
• Monoisotopic Mass: 367.05798189
• SMILES: n1c2n(c(c1Cl)CN1C[C@H]([C@H](c3c(ccs3)C)CC1)O)ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1sccc1C)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C16H18ClN3OS2/c1-10-3-6-22-14(10)11-2-4-19(9-13(11)21)8-12-15(17)18-16-20(12)5-7-23-16/h3,5-7,11,13,21H,2,4,8-9H2,1H3/t11-,13-/m1/s1
• InChIKey: UVWDNYYUYTWPTA-DGCLKSJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• IUPAC Traditional name: (3S,4R)-1-({6-chloroimidazo[2,1-b][1,3]thiazol-5-yl}methyl)-4-(3-methylthiophen-2-yl)piperidin-3-ol
• Synonyms: (3S*,4R*)-1-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-4-(3-methyl-2-thienyl)piperidin-3-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.351785
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9402734
• LogD (pH = 7.4): 3.0977764
• Log P: 3.1794126
• Molar Refractivity: 107.8551 cm^3
• Polarizability: 36.373272 Å^3
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 3.12
• LOG S: -3.54
• Polar Surface Area: 40.77 Å^2
• Rotatable Bonds: 3