1-benzyl-4-(piperidin-4-yl)piperazine dihydrochloride

• ChemBase ID: 48019
• Molecular Formular: C16H27Cl2N3
• Molecular Mass: 332.31168
• Monoisotopic Mass: 331.15820324
• SMILES: N1(C2CCNCC2)CCN(Cc2ccccc2)CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H25N3.2ClH/c1-2-4-15(5-3-1)14-18-10-12-19(13-11-18)16-6-8-17-9-7-16;;/h1-5,16-17H,6-14H2;2*1H
• InChIKey: CAPORWCEMZXALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(piperidin-4-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-4-(piperidin-4-yl)piperazine dihydrochloride
• Synonyms: 1-Benzyl-4-(4-piperidinyl)piperazine dihydrochloride

Database IDs

• CAS Number: 868707-62-4
• MDL Number: MFCD09027976
• PubChem SID: 162052782
• PubChem CID: 44828357

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.4014125
• LogD (pH = 7.4): -2.0956738
• Log P: 1.4055203
• Molar Refractivity: 80.8072 cm^3
• Polarizability: 31.915918 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false