2-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethan-1-ol hydrochloride

• ChemBase ID: 48981
• Molecular Formular: C12H24ClN3O2
• Molecular Mass: 277.79086
• Monoisotopic Mass: 277.1557047
• SMILES: C(=O)(N1CCN(CC1)CCO)C1CNCCC1.Cl
• Canonical SMILES: OCCN1CCN(CC1)C(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C12H23N3O2.ClH/c16-9-8-14-4-6-15(7-5-14)12(17)11-2-1-3-13-10-11;/h11,13,16H,1-10H2;1H
• InChIKey: HBWFQNOHNQOQPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[4-(piperidine-3-carbonyl)piperazin-1-yl]ethanol hydrochloride
• Synonyms: [4-(2-Hydroxyethyl)-1-piperazinyl](3-piperidinyl)-methanone hydrochloride

Database IDs

• MDL Number: MFCD13562215
• PubChem SID: 162053744
• PubChem CID: 56831928

CALCULATED PROPERTIES

• Acid pKa: 15.593098
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -5.640248
• LogD (pH = 7.4): -3.4249556
• Log P: -1.1664333
• Molar Refractivity: 66.8793 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