1-methyl-3-{[4-(pyridin-4-yl)phenyl]methyl}piperazin-2-one hydrochloride

• ChemBase ID: 62999
• Molecular Formular: C17H20ClN3O
• Molecular Mass: 317.8132
• Monoisotopic Mass: 317.12948996
• SMILES: C1(=O)N(CCNC1Cc1ccc(c2ccncc2)cc1)C.Cl
• Canonical SMILES: CN1CCNC(C1=O)Cc1ccc(cc1)c1ccncc1.Cl
• InChI: InChI=1S/C17H19N3O.ClH/c1-20-11-10-19-16(17(20)21)12-13-2-4-14(5-3-13)15-6-8-18-9-7-15;/h2-9,16,19H,10-12H2,1H3;1H
• InChIKey: GAOXJYSTSQESSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-methyl-3-{[4-(pyridin-4-yl)phenyl]methyl}piperazin-2-one hydrochloride
• IUPAC Traditional name: 1-methyl-3-{[4-(pyridin-4-yl)phenyl]methyl}piperazin-2-one hydrochloride
• Synonyms: 1-Methyl-3-(4-pyridin-4-yl-benzyl)-piperazin-2-one hydrochloride

Database IDs

• MDL Number: MFCD21606238
• PubChem SID: 162028738
• PubChem CID: 71298956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.09811231
• LogD (pH = 7.4): 1.293806
• Log P: 1.408633
• Molar Refractivity: 82.5168 cm^3
• Polarizability: 33.471127 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false