4-(piperidine-4-carbonyl)piperazin-2-one hydrochloride

• ChemBase ID: 49001
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: N1(C(=O)C2CCNCC2)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c14-9-7-13(6-5-12-9)10(15)8-1-3-11-4-2-8;/h8,11H,1-7H2,(H,12,14);1H
• InChIKey: OMZUBZGPHPBGKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-4-carbonyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(piperidine-4-carbonyl)piperazin-2-one hydrochloride
• Synonyms: 4-(4-Piperidinylcarbonyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562227
• PubChem SID: 162053764
• PubChem CID: 56831935

CALCULATED PROPERTIES

• Acid pKa: 14.306336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.9821377
• LogD (pH = 7.4): -4.3976974
• Log P: -1.7561665
• Molar Refractivity: 55.5254 cm^3
• Polarizability: 21.672688 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false