4-(piperidine-3-carbonyl)piperazin-2-one hydrochloride

• ChemBase ID: 48974
• Molecular Formular: C10H18ClN3O2
• Molecular Mass: 247.72182
• Monoisotopic Mass: 247.10875451
• SMILES: N1(C(=O)C2CNCCC2)CC(=O)NCC1.Cl
• Canonical SMILES: O=C1NCCN(C1)C(=O)C1CCCNC1.Cl
• InChI: InChI=1S/C10H17N3O2.ClH/c14-9-7-13(5-4-12-9)10(15)8-2-1-3-11-6-8;/h8,11H,1-7H2,(H,12,14);1H
• InChIKey: POMFYYQUZADWDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperidine-3-carbonyl)piperazin-2-one hydrochloride
• IUPAC Traditional name: 4-(piperidine-3-carbonyl)piperazin-2-one hydrochloride
• Synonyms: 4-(3-Piperidinylcarbonyl)-2-piperazinone hydrochloride

Database IDs

• MDL Number: MFCD13562209
• PubChem SID: 162053737
• PubChem CID: 56831923

CALCULATED PROPERTIES

• Acid pKa: 14.30628
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -4.7862535
• LogD (pH = 7.4): -3.7678134
• Log P: -1.6002591
• Molar Refractivity: 55.3714 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