(3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ6-thiolane-1,1-dione

• ChemBase ID: 575418
• Molecular Formular: C17H25ClN2O3S
• Molecular Mass: 372.91
• Monoisotopic Mass: 372.12744135
• SMILES: S1(=O)(=O)C[C@H]([C@@H](C1)O)N(C1CCN(c2cc(c(cc2)C)Cl)CC1)C
• Canonical SMILES: O[C@@H]1CS(=O)(=O)C[C@H]1N(C1CCN(CC1)c1ccc(c(c1)Cl)C)C
• InChI: InChI=1S/C17H25ClN2O3S/c1-12-3-4-14(9-15(12)18)20-7-5-13(6-8-20)19(2)16-10-24(22,23)11-17(16)21/h3-4,9,13,16-17,21H,5-8,10-11H2,1-2H3/t16-,17-/m1/s1
• InChIKey: ZOZOIUCCIYNTAA-IAGOWNOFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: (3S,4S)-3-{[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino}-4-hydroxy-1λ^6-thiolane-1,1-dione
• Synonyms: (3S*,4S*)-4-[[1-(3-chloro-4-methylphenyl)piperidin-4-yl](methyl)amino]tetrahydrothiophene-3-ol 1,1-dioxide

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.713403
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.36379376
• LogD (pH = 7.4): 1.1120864
• Log P: 1.3153508
• Molar Refractivity: 97.0182 cm^3
• Polarizability: 38.40974 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.59
• LOG S: -3.12
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3