(3S,4R)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpiperidine-3,4-diol

• ChemBase ID: 665386
• Molecular Formular: C17H25NO5
• Molecular Mass: 323.3841
• Monoisotopic Mass: 323.17327291
• SMILES: C(=O)(N1C[C@@H]([C@@](CC1)(O)C)O)c1c(OCCOCC)cccc1
• Canonical SMILES: CCOCCOc1ccccc1C(=O)N1CC[C@@]([C@H](C1)O)(C)O
• InChI: InChI=1S/C17H25NO5/c1-3-22-10-11-23-14-7-5-4-6-13(14)16(20)18-9-8-17(2,21)15(19)12-18/h4-7,15,19,21H,3,8-12H2,1-2H3/t15-,17+/m0/s1
• InChIKey: MJUGQRGTWFAHKQ-DOTOQJQBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S,4R)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• IUPAC Traditional name: (3S,4R)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpiperidine-3,4-diol
• Synonyms: (3S*,4R*)-1-[2-(2-ethoxyethoxy)benzoyl]-4-methylpiperidine-3,4-diol

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.466088
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.33174095
• LogD (pH = 7.4): 0.33174062
• Log P: 0.331741
• Molar Refractivity: 86.6447 cm^3
• Polarizability: 33.49743 Å^3
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 0.29
• LOG S: -1.81
• Polar Surface Area: 79.23 Å^2
• Rotatable Bonds: 6