4-(piperazin-1-ylmethyl)benzamide dihydrochloride

• ChemBase ID: 258549
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: C(=O)(c1ccc(CN2CCNCC2)cc1)N.Cl.Cl
• Canonical SMILES: NC(=O)c1ccc(cc1)CN1CCNCC1.Cl.Cl
• InChI: InChI=1S/C12H17N3O.2ClH/c13-12(16)11-3-1-10(2-4-11)9-15-7-5-14-6-8-15;;/h1-4,14H,5-9H2,(H2,13,16);2*1H
• InChIKey: JCVUMIZCPRVNEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(piperazin-1-ylmethyl)benzamide dihydrochloride
• IUPAC Traditional name: 4-(piperazin-1-ylmethyl)benzamide dihydrochloride
• Synonyms: 4-(piperazin-1-ylmethyl)benzamide dihydrochloride

Database IDs

• MDL Number: MFCD11808802
• PubChem SID: 164314459
• PubChem CID: 42941244

CALCULATED PROPERTIES

• Acid pKa: 14.487336
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.9535158
• LogD (pH = 7.4): -1.6192335
• Log P: 0.22935452
• Molar Refractivity: 64.4345 cm^3
• Polarizability: 24.686485 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.388

Product Information

• Purity: 95%