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

• ChemBase ID: 62526
• Molecular Formular: C19H23N3O
• Molecular Mass: 309.40542
• Monoisotopic Mass: 309.18411237
• SMILES: C1(=O)N(CCNC1Cc1cc(c2cnccc2)ccc1)CCC
• Canonical SMILES: CCCN1CCNC(C1=O)Cc1cccc(c1)c1cccnc1
• InChI: InChI=1S/C19H23N3O/c1-2-10-22-11-9-21-18(19(22)23)13-15-5-3-6-16(12-15)17-7-4-8-20-14-17/h3-8,12,14,18,21H,2,9-11,13H2,1H3
• InChIKey: SGZSTCCOWSUTOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605995
• PubChem SID: 162028265
• PubChem CID: 66509313

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.8671961
• LogD (pH = 7.4): 2.179507
• Log P: 2.2879634
• Molar Refractivity: 91.7894 cm^3
• Polarizability: 37.166718 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false