1-phenyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one hydrochloride

• ChemBase ID: 124464
• Molecular Formular: C15H20ClN3O2
• Molecular Mass: 309.7912
• Monoisotopic Mass: 309.12440458
• SMILES: N1(C(=O)CC(C(=O)N2CCNCC2)C1)c1ccccc1.Cl
• Canonical SMILES: O=C1CC(CN1c1ccccc1)C(=O)N1CCNCC1.Cl
• InChI: InChI=1S/C15H19N3O2.ClH/c19-14-10-12(15(20)17-8-6-16-7-9-17)11-18(14)13-4-2-1-3-5-13;/h1-5,12,16H,6-11H2;1H
• InChIKey: JQOSDFHIUBMDCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one hydrochloride
• IUPAC Traditional name: 1-phenyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one hydrochloride
• Synonyms: 1-phenyl-4-(piperazine-1-carbonyl)pyrrolidin-2-one hydrochloride

Database IDs

• PubChem SID: 162218817
• PubChem CID: 217138

CALCULATED PROPERTIES

• Acid pKa: 18.264961
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.489723
• LogD (pH = 7.4): -0.77567196
• Log P: -0.21484165
• Molar Refractivity: 75.3891 cm^3
• Polarizability: 29.379766 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl