2-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase ID: 49008
• Molecular Formular: C12H24ClN3O2
• Molecular Mass: 277.79086
• Monoisotopic Mass: 277.1557047
• SMILES: C(=O)(N1CCN(CC1)CCO)C1CCNCC1.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C12H23N3O2.ClH/c16-10-9-14-5-7-15(8-6-14)12(17)11-1-3-13-4-2-11;/h11,13,16H,1-10H2;1H
• InChIKey: JTLVAKUBGSINAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(piperidine-4-carbonyl)piperazin-1-yl]ethanol hydrochloride
• Synonyms: [4-(2-Hydroxyethyl)-1-piperazinyl](4-piperidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562233
• PubChem SID: 162053771
• PubChem CID: 56831940

CALCULATED PROPERTIES

• Acid pKa: 15.593099
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.8361335
• LogD (pH = 7.4): -4.0548353
• Log P: -1.3223407
• Molar Refractivity: 67.0333 cm^3
• Polarizability: 26.264048 Å^3
• Polar Surface Area: 55.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false