(3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol

• ChemBase ID: 761280
• Molecular Formular: C19H22N2O3S
• Molecular Mass: 358.45458
• Monoisotopic Mass: 358.13511357
• SMILES: N1(C(=O)c2ccc(CSc3ncccc3)cc2)C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)c1ccc(cc1)CSc1ccccn1
• InChI: InChI=1S/C19H22N2O3S/c1-19(24)9-11-21(12-16(19)22)18(23)15-7-5-14(6-8-15)13-25-17-4-2-3-10-20-17/h2-8,10,16,22,24H,9,11-13H2,1H3/t16-,19+/m0/s1
• InChIKey: CUKJHVSKBRWIJJ-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-4-methyl-1-{4-[(pyridin-2-ylsulfanyl)methyl]benzoyl}piperidine-3,4-diol
• Synonyms: (3S*,4R*)-4-methyl-1-{4-[(pyridin-2-ylthio)methyl]benzoyl}piperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.46609
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8020504
• LogD (pH = 7.4): 1.8052361
• Log P: 1.8052772
• Molar Refractivity: 99.9667 cm^3
• Polarizability: 38.318016 Å^3
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.4
• LOG S: -2.15
• Polar Surface Area: 73.66 Å^2
• Rotatable Bonds: 4