3-(1-acetylpiperazin-2-yl)benzamide

• ChemBase ID: 62704
• Molecular Formular: C13H17N3O2
• Molecular Mass: 247.29298
• Monoisotopic Mass: 247.1320768
• SMILES: N1(C(c2cc(C(=O)N)ccc2)CNCC1)C(=O)C
• Canonical SMILES: CC(=O)N1CCNCC1c1cccc(c1)C(=O)N
• InChI: InChI=1S/C13H17N3O2/c1-9(17)16-6-5-15-8-12(16)10-3-2-4-11(7-10)13(14)18/h2-4,7,12,15H,5-6,8H2,1H3,(H2,14,18)
• InChIKey: HRTRKTFHWAPPIU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1-acetylpiperazin-2-yl)benzamide
• IUPAC Traditional name: 3-(1-acetylpiperazin-2-yl)benzamide
• Synonyms: 3-(1-Acetyl-piperazin-2-yl)-benzamide

Database IDs

• MDL Number: MFCD18381738
• PubChem SID: 162028443
• PubChem CID: 66510012

CALCULATED PROPERTIES

• Acid pKa: 14.426826
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.342223
• LogD (pH = 7.4): -0.770285
• Log P: -0.48398408
• Molar Refractivity: 68.3759 cm^3
• Polarizability: 26.219044 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false