(1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate

• ChemBase ID: 5313
• Molecular Formular: C14H23NOSi
• Molecular Mass: 249.42402
• Monoisotopic Mass: 249.15489089
• SMILES: c1ccc(cc1)[Si](C)(C)[C@@H]1CC[N@@+](CC1)([O-])C
• Canonical SMILES: C[Si](c1ccccc1)([C@@H]1CC[N@@+](CC1)([O-])C)C
• InChI: InChI=1S/C14H23NOSi/c1-15(16)11-9-14(10-12-15)17(2,3)13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3/t14-,15+
• InChIKey: HDJXTRKZEHHECC-GASCZTMLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate
• IUPAC Traditional name: (1s,4s)-4-[dimethyl(phenyl)silyl]-1-methylpiperidin-1-ium-1-olate
• Synonyms: TRANS-2-(DIMETHYLPHENYLSILYL)-PIPERIDINE-N-OXIDE

Database IDs

• PubChem SID: 160968742; 99444143
• PubChem CID: 45480634

CALCULATED PROPERTIES

JChem

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.7832208
• LogD (pH = 7.4): 2.785471
• Log P: 2.7855
• Molar Refractivity: 69.716 cm^3
• Polarizability: 28.927294 Å^3
• Polar Surface Area: 26.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.08
• LOG S: -5.54
• Solubility (Water): 7.13e-04 g/l

DETAILS

DrugBank - DB07672

Drug information: experimental