3-(piperazin-1-ylmethyl)benzamide dihydrochloride

• ChemBase ID: 31673
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: C(=O)(c1cc(CN2CCNCC2)ccc1)N.Cl.Cl
• Canonical SMILES: NC(=O)c1cccc(c1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c13-12(16)11-3-1-2-10(8-11)9-15-6-4-14-5-7-15;;/h1-3,8,14H,4-7,9H2,(H2,13,16);2*1H
• InChIKey: YWNGGWCCHYBIRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazin-1-ylmethyl)benzamide dihydrochloride
• IUPAC Traditional name: 3-(piperazin-1-ylmethyl)benzamide dihydrochloride
• Synonyms: 3-Piperazin-1-ylmethyl-benzamide dihydrochloride

Database IDs

• MDL Number: MFCD08060552
• PubChem SID: 160994980
• PubChem CID: 45920378

CALCULATED PROPERTIES

• Acid pKa: 14.442905
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9027
• LogD (pH = 7.4): -1.5845318
• Log P: 0.22935452
• Molar Refractivity: 64.4345 cm^3
• Polarizability: 24.686537 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false