5-(piperazine-1-carbonyl)-1,2-dihydropyridin-2-one dihydrochloride

• ChemBase ID: 268435
• Molecular Formular: C10H15Cl2N3O2
• Molecular Mass: 280.151
• Monoisotopic Mass: 279.0541321
• SMILES: c1(C(=O)N2CCNCC2)c[nH]c(=O)cc1.Cl.Cl
• Canonical SMILES: O=C(c1ccc(=O)[nH]c1)N1CCNCC1.Cl.Cl
• InChI: InChI=1S/C10H13N3O2.2ClH/c14-9-2-1-8(7-12-9)10(15)13-5-3-11-4-6-13;;/h1-2,7,11H,3-6H2,(H,12,14);2*1H
• InChIKey: SNYQPHOEVQXKGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(piperazine-1-carbonyl)-1,2-dihydropyridin-2-one dihydrochloride
• IUPAC Traditional name: 5-(piperazine-1-carbonyl)-1H-pyridin-2-one dihydrochloride
• Synonyms: 5-[(piperazin-1-yl)carbonyl]-1,2-dihydropyridin-2-one dihydrochloride

Database IDs

• MDL Number: MFCD16622117
• PubChem SID: 164324345
• PubChem CID: 47003319

CALCULATED PROPERTIES

• Acid pKa: 10.587879
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.7176006
• LogD (pH = 7.4): -2.0039134
• Log P: -1.443603
• Molar Refractivity: 56.4155 cm^3
• Polarizability: 21.178244 Å^3
• Polar Surface Area: 61.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.464

Product Information

• Purity: 95%