1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one

• ChemBase ID: 321812
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: N1(C(=O)CSc2ncccc2)C[C@@H]([C@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@]([C@H](C1)O)(C)O)CSc1ccccn1
• InChI: InChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-19-11-4-2-3-6-14-11/h2-4,6,10,16,18H,5,7-9H2,1H3/t10-,13-/m0/s1
• InChIKey: GKVVICNHVAOIGR-GWCFXTLKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethan-1-one
• IUPAC Traditional name: 1-[(3S,4S)-3,4-dihydroxy-4-methylpiperidin-1-yl]-2-(pyridin-2-ylsulfanyl)ethanone
• Synonyms: (3S*,4S*)-4-methyl-1-[(pyridin-2-ylthio)acetyl]piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466498
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.3091987
• LogD (pH = 7.4): -0.30638778
• Log P: -0.30635142
• Molar Refractivity: 74.2809 cm^3
• Polarizability: 28.974733 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.23
• LOG S: -2.77
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 3