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

• ChemBase ID: 62545
• Molecular Formular: C19H25Cl2N3O
• Molecular Mass: 382.3273
• Monoisotopic Mass: 381.1374678
• SMILES: C1(=O)N(CCNC1Cc1ccc(c2cnccc2)cc1)CCC.Cl.Cl
• Canonical SMILES: CCCN1CCNC(C1=O)Cc1ccc(cc1)c1cccnc1.Cl.Cl
• InChI: InChI=1S/C19H23N3O.2ClH/c1-2-11-22-12-10-21-18(19(22)23)13-15-5-7-16(8-6-15)17-4-3-9-20-14-17;;/h3-9,14,18,21H,2,10-13H2,1H3;2*1H
• InChIKey: RBOBVGLAOPPYFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21606010
• PubChem SID: 162028284
• PubChem CID: 71298753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.85029745
• LogD (pH = 7.4): 2.1756864
• Log P: 2.2879634
• Molar Refractivity: 91.7894 cm^3
• Polarizability: 37.166557 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