(3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol

• ChemBase ID: 834560
• Molecular Formular: C13H22ClN3OS
• Molecular Mass: 303.85128
• Monoisotopic Mass: 303.11721102
• SMILES: n1c(sc(c1Cl)CN1C[C@H]([C@](CC1)(O)C)C)N(C)C
• Canonical SMILES: C[C@@H]1CN(CC[C@]1(C)O)Cc1sc(nc1Cl)N(C)C
• InChI: InChI=1S/C13H22ClN3OS/c1-9-7-17(6-5-13(9,2)18)8-10-11(14)15-12(19-10)16(3)4/h9,18H,5-8H2,1-4H3/t9-,13+/m1/s1
• InChIKey: LRNBTPDENPPZPP-RNCFNFMXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol
• IUPAC Traditional name: (3R,4S)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethylpiperidin-4-ol
• Synonyms: (3R*,4S*)-1-{[4-chloro-2-(dimethylamino)-1,3-thiazol-5-yl]methyl}-3,4-dimethyl-4-piperidinol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.718036
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.4036756
• LogD (pH = 7.4): 2.043225
• Log P: 2.4003503
• Molar Refractivity: 82.1401 cm^3
• Polarizability: 31.05495 Å^3
• Polar Surface Area: 39.6 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: 0.86
• LOG S: -1.14
• Polar Surface Area: 39.6 Å^2
• Rotatable Bonds: 3