2-{[4-(naphthalen-1-yl)piperazin-1-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione

• ChemBase ID: 126750
• Molecular Formular: C22H26N4O2
• Molecular Mass: 378.46744
• Monoisotopic Mass: 378.20557609
• SMILES: O=C1N2CCCC2C(=O)N(CN2CCN(c3c4ccccc4ccc3)CC2)C1
• Canonical SMILES: O=C1N(CN2CCN(CC2)c2cccc3c2cccc3)CC(=O)N2C1CCC2
• InChI: InChI=1S/C22H26N4O2/c27-21-15-25(22(28)20-9-4-10-26(20)21)16-23-11-13-24(14-12-23)19-8-3-6-17-5-1-2-7-18(17)19/h1-3,5-8,20H,4,9-16H2
• InChIKey: CTZWGZSINBFHFD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(naphthalen-1-yl)piperazin-1-yl]methyl}-octahydropyrrolo[1,2-a]piperazine-1,4-dione
• IUPAC Traditional name: 2-{[4-(naphthalen-1-yl)piperazin-1-yl]methyl}-tetrahydro-3H-pyrrolo[1,2-a]piperazine-1,4-dione
• Synonyms: CSP-2503

Database IDs

• PubChem SID: 162221078
• PubChem CID: 10317515
• CHEMBL: 285066
• Chemspider ID: 8492979
• Wikipedia Title: CSP-2503

CALCULATED PROPERTIES

• Acid pKa: 19.178448
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.0612968
• LogD (pH = 7.4): 1.6924449
• Log P: 1.7110014
• Molar Refractivity: 108.5141 cm^3
• Polarizability: 42.82781 Å^3
• Polar Surface Area: 47.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true