(3S,4R)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol

• ChemBase ID: 475962
• Molecular Formular: C13H18N2O3S
• Molecular Mass: 282.35862
• Monoisotopic Mass: 282.10381345
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)O)c1c(nccc1)SC
• Canonical SMILES: CSc1ncccc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C13H18N2O3S/c1-13(18)5-7-15(8-10(13)16)12(17)9-4-3-6-14-11(9)19-2/h3-4,6,10,16,18H,5,7-8H2,1-2H3/t10-,13+/m0/s1
• InChIKey: BAGGSFNXZGLSGG-GXFFZTMASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-[2-(methylsulfanyl)pyridine-3-carbonyl]piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-{[2-(methylthio)pyridin-3-yl]carbonyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.18430659
• LogD (pH = 7.4): 0.18457823
• Log P: 0.18458207
• Molar Refractivity: 75.3049 cm^3
• Polarizability: 28.7681 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: -0.16
• LOG S: -2.43
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 2