3-(piperazin-2-yl)benzamide

• ChemBase ID: 62664
• Molecular Formular: C11H15N3O
• Molecular Mass: 205.2563
• Monoisotopic Mass: 205.12151212
• SMILES: C(=O)(c1cc(C2NCCNC2)ccc1)N
• Canonical SMILES: NC(=O)c1cccc(c1)C1CNCCN1
• InChI: InChI=1S/C11H15N3O/c12-11(15)9-3-1-2-8(6-9)10-7-13-4-5-14-10/h1-3,6,10,13-14H,4-5,7H2,(H2,12,15)
• InChIKey: GBOUMKZMZNOCTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-2-yl)benzamide
• IUPAC Traditional name: 3-(piperazin-2-yl)benzamide
• Synonyms: 3-Piperazin-2-yl-benzamide

Database IDs

• MDL Number: MFCD18381741
• PubChem SID: 162028403
• PubChem CID: 66510021

CALCULATED PROPERTIES

• Acid pKa: 14.428819
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.1033313
• LogD (pH = 7.4): -1.5440267
• Log P: -0.09392635
• Molar Refractivity: 58.81 cm^3
• Polarizability: 22.84345 Å^3
• Polar Surface Area: 67.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false