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

• ChemBase ID: 337529
• Molecular Formular: C18H18ClN3O3S
• Molecular Mass: 391.87182
• Monoisotopic Mass: 391.07574013
• SMILES: n1c2n(c(c1Cl)CN1C[C@H]([C@H](c3cc4c(OCO4)cc3)CC1)O)ccs2
• Canonical SMILES: O[C@@H]1CN(CC[C@H]1c1ccc2c(c1)OCO2)Cc1c(Cl)nc2n1ccs2
• InChI: InChI=1S/C18H18ClN3O3S/c19-17-13(22-5-6-26-18(22)20-17)8-21-4-3-12(14(23)9-21)11-1-2-15-16(7-11)25-10-24-15/h1-2,5-7,12,14,23H,3-4,8-10H2/t12-,14+/m0/s1
• InChIKey: JBYAEIDSQWMEPV-GXTWGEPZSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.470609
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1375111
• LogD (pH = 7.4): 2.294763
• Log P: 2.3763433
• Molar Refractivity: 111.6357 cm^3
• Polarizability: 38.444027 Å^3
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 2.59
• LOG S: -3.26
• Polar Surface Area: 59.23 Å^2
• Rotatable Bonds: 3