1-[(8S)-8-hydroxybicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride

• ChemBase ID: 182418
• Molecular Formular: C13H24ClNO
• Molecular Mass: 245.78876
• Monoisotopic Mass: 245.15464207
• SMILES: C12C([NH+]3CCCCC3)CCC([C@@H]1O)CC2.[Cl-]
• Canonical SMILES: O[C@H]1C2CCC(C1CC2)[NH+]1CCCCC1.[Cl-]
• InChI: InChI=1S/C13H23NO.ClH/c15-13-10-4-6-11(13)12(7-5-10)14-8-2-1-3-9-14;/h10-13,15H,1-9H2;1H/t10?,11?,12?,13-;/m0./s1
• InChIKey: BIRVGIIVICCICV-HDOKGEMUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(8S)-8-hydroxybicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride
• IUPAC Traditional name: 1-[(8S)-8-hydroxybicyclo[3.2.1]octan-2-yl]piperidin-1-ium chloride

Database IDs

• PubChem SID: 164238328
• PubChem CID: 52993247

CALCULATED PROPERTIES

• Acid pKa: 14.646877
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -1.7280476
• LogD (pH = 7.4): -1.2201283
• Log P: 1.7608641
• Molar Refractivity: 72.8729 cm^3
• Polarizability: 24.569876 Å^3
• Polar Surface Area: 24.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Cl-
• Classification: Derivatives & analogs of Natural Compounds