cyclohexyl(4-fluorophenyl)[3-(piperidin-1-yl)propyl]silanol hydrochloride

• ChemBase ID: 132421
• Molecular Formular: C20H33ClFNOSi
• Molecular Mass: 386.0190232
• Monoisotopic Mass: 385.20039711
• SMILES: c1cc(ccc1F)[Si](CCCN1CCCCC1)(C1CCCCC1)O.Cl
• Canonical SMILES: Fc1ccc(cc1)[Si](C1CCCCC1)(CCCN1CCCCC1)O.Cl
• InChI: InChI=1S/C20H32FNOSi.ClH/c21-18-10-12-20(13-11-18)24(23,19-8-3-1-4-9-19)17-7-16-22-14-5-2-6-15-22;/h10-13,19,23H,1-9,14-17H2;1H
• InChIKey: JMTYYLMGSBSPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: cyclohexyl(4-fluorophenyl)[3-(piperidin-1-yl)propyl]silanol hydrochloride
• IUPAC Traditional name: cyclohexyl(4-fluorophenyl)[3-(piperidin-1-yl)propyl]silanol hydrochloride
• Synonyms: Cyclohexyl-(4-fluorophenyl)-(3-N-piperidinopropyl)silanol hydrochloride; P-F-HHSiD hydrochloride; p-Fluorohexahydro-sila-difenidol hydrochloride

Database IDs

• CAS Number: 116679-83-5
• MDL Number: MFCD00078582
• PubChem SID: 162226698; 24277841
• PubChem CID: 11957564

CALCULATED PROPERTIES

• Acid pKa: 11.731801
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.3381895
• LogD (pH = 7.4): 2.1061351
• Log P: 3.5353
• Molar Refractivity: 95.7728 cm^3
• Polarizability: 39.377037 Å^3
• Polar Surface Area: 23.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: 45% (w/v) aq 2-hydroxypropyl-β-cyclodextrin: >14 mg/mL; ethanol: soluble; H2O: slightly soluble1.5 mg/mL
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM3(1131)

Product Information

• Purity: ≥98% (HPLC)

DETAILS

Sigma Aldrich - H127

Biochem/physiol Actions
High affinity M3 muscarinic acetylcholine receptor antagonist.