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

• ChemBase ID: 62528
• Molecular Formular: C16H18ClN3O
• Molecular Mass: 303.78662
• Monoisotopic Mass: 303.11383989
• SMILES: C1(=O)C(NCCN1)Cc1ccc(c2ccncc2)cc1.Cl
• Canonical SMILES: O=C1NCCNC1Cc1ccc(cc1)c1ccncc1.Cl
• InChI: InChI=1S/C16H17N3O.ClH/c20-16-15(18-9-10-19-16)11-12-1-3-13(4-2-12)14-5-7-17-8-6-14;/h1-8,15,18H,9-11H2,(H,19,20);1H
• InChIKey: NMVHIWXDZVKSID-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD21605996
• PubChem SID: 162028267
• PubChem CID: 71298747

CALCULATED PROPERTIES

• Acid pKa: 14.20363
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.31102437
• LogD (pH = 7.4): 1.0726854
• Log P: 1.1849569
• Molar Refractivity: 77.6201 cm^3
• Polarizability: 31.624643 Å^3
• Polar Surface Area: 54.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false