4-[2-(piperidin-3-yl)ethyl]piperazin-2-one dihydrochloride

• ChemBase ID: 48107
• Molecular Formular: C11H23Cl2N3O
• Molecular Mass: 284.22582
• Monoisotopic Mass: 283.12181773
• SMILES: C1(=O)NCCN(C1)CCC1CNCCC1.Cl.Cl
• Canonical SMILES: O=C1NCCN(C1)CCC1CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H21N3O.2ClH/c15-11-9-14(7-5-13-11)6-3-10-2-1-4-12-8-10;;/h10,12H,1-9H2,(H,13,15);2*1H
• InChIKey: QJUSVALYEWOEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-(piperidin-3-yl)ethyl]piperazin-2-one dihydrochloride
• IUPAC Traditional name: 4-[2-(piperidin-3-yl)ethyl]piperazin-2-one dihydrochloride
• Synonyms: 4-[2-(3-Piperidinyl)ethyl]-2-piperazinone dihydrochloride

Database IDs

• MDL Number: MFCD13561649
• PubChem SID: 162052870
• PubChem CID: 56831672

CALCULATED PROPERTIES

• Acid pKa: 14.7000065
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -5.390573
• LogD (pH = 7.4): -3.5778828
• Log P: -0.53771114
• Molar Refractivity: 60.398 cm^3
• Polarizability: 23.793373 Å^3
• Polar Surface Area: 44.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false