{1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-2-yl}methanol dihydrochloride

• ChemBase ID: 209737
• Molecular Formular: C16H32Cl2N2O
• Molecular Mass: 339.34408
• Monoisotopic Mass: 338.18916901
• SMILES: N1(C[C@H]2[C@@H]3N(CCC2)CCCC3)C(CO)CCCC1.Cl.Cl
• Canonical SMILES: OCC1CCCCN1C[C@@H]1CCCN2[C@@H]1CCCC2.Cl.Cl
• InChI: InChI=1S/C16H30N2O.2ClH/c19-13-15-7-1-3-10-18(15)12-14-6-5-11-17-9-4-2-8-16(14)17;;/h14-16,19H,1-13H2;2*1H/t14-,15?,16+;;/m0../s1
• InChIKey: QQOOYVUHLJFXAI-BQOKTXHKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-2-yl}methanol dihydrochloride
• IUPAC Traditional name: {1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]piperidin-2-yl}methanol dihydrochloride

Database IDs

• PubChem SID: 164265647
• PubChem CID: 52994083

CALCULATED PROPERTIES

• Acid pKa: 15.112884
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5715075
• LogD (pH = 7.4): -1.2813805
• Log P: 1.8492974
• Molar Refractivity: 80.0751 cm^3
• Polarizability: 31.693285 Å^3
• Polar Surface Area: 26.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: 2 HCl
• Classification: Rare Derivatives of Natural Compounds