1-[2-(piperidin-4-yl)ethyl]piperidin-4-ol dihydrochloride

• ChemBase ID: 48136
• Molecular Formular: C12H26Cl2N2O
• Molecular Mass: 285.25364
• Monoisotopic Mass: 284.14221882
• SMILES: N1(CCC(CC1)O)CCC1CCNCC1.Cl.Cl
• Canonical SMILES: OC1CCN(CC1)CCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H24N2O.2ClH/c15-12-4-9-14(10-5-12)8-3-11-1-6-13-7-2-11;;/h11-13,15H,1-10H2;2*1H
• InChIKey: LYLYMDUWTPZSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-4-yl)ethyl]piperidin-4-ol dihydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-4-yl)ethyl]piperidin-4-ol dihydrochloride
• Synonyms: 1-[2-(4-Piperidinyl)ethyl]-4-piperidinol dihydrochloride

Database IDs

• MDL Number: MFCD13561676
• PubChem SID: 162052899
• PubChem CID: 56831701

CALCULATED PROPERTIES

• Acid pKa: 15.179297
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -6.6340976
• LogD (pH = 7.4): -4.88235
• Log P: -0.020797068
• Molar Refractivity: 63.3648 cm^3
• Polarizability: 25.049826 Å^3
• Polar Surface Area: 35.5 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false