(1S,9aR)-1-(piperazin-1-ylmethyl)-octahydro-1H-quinolizine trihydrochloride

• ChemBase ID: 120268
• Molecular Formular: C14H30Cl3N3
• Molecular Mass: 346.7671
• Monoisotopic Mass: 345.15053102
• SMILES: N12[C@@H]([C@H](CN3CCNCC3)CCC1)CCCC2.Cl.Cl.Cl
• Canonical SMILES: N1CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2.Cl.Cl.Cl
• InChI: InChI=1S/C14H27N3.3ClH/c1-2-8-17-9-3-4-13(14(17)5-1)12-16-10-6-15-7-11-16;;;/h13-15H,1-12H2;3*1H/t13-,14+;;;/m0.../s1
• InChIKey: GEVBRABPERPAAU-LQFAMLORSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,9aR)-1-(piperazin-1-ylmethyl)-octahydro-1H-quinolizine trihydrochloride
• IUPAC Traditional name: (1S,9aR)-1-(piperazin-1-ylmethyl)-octahydro-1H-quinolizine trihydrochloride
• Synonyms: (1S,9aR)-1-(piperazin-1-ylmethyl)octahydro-1H-quinolizine trihydrochloride

Database IDs

• PubChem SID: 162214621
• PubChem CID: 71308001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.2864795
• LogD (pH = 7.4): -2.6003184
• Log P: 1.0933379
• Molar Refractivity: 72.726 cm^3
• Polarizability: 28.931765 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 3 HCl
• Classification: Derivatives & analogs of Natural Compounds