1-benzyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride

• ChemBase ID: 48047
• Molecular Formular: C15H25Cl2N3
• Molecular Mass: 318.2851
• Monoisotopic Mass: 317.14255318
• SMILES: N1(CCN(Cc2ccccc2)CC1)C1CCNC1.Cl.Cl
• Canonical SMILES: C1NCC(C1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C15H23N3.2ClH/c1-2-4-14(5-3-1)13-17-8-10-18(11-9-17)15-6-7-16-12-15;;/h1-5,15-16H,6-13H2;2*1H
• InChIKey: ZRMAKGSIPQDSLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-4-(pyrrolidin-3-yl)piperazine dihydrochloride
• Synonyms: 1-Benzyl-4-(3-pyrrolidinyl)piperazine dihydrochloride

Database IDs

• CAS Number: 1220038-32-3
• MDL Number: MFCD13561592
• PubChem SID: 162052810
• PubChem CID: 56831609

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.427728
• LogD (pH = 7.4): -2.4212825
• Log P: 1.3455607
• Molar Refractivity: 75.9418 cm^3
• Polarizability: 30.069223 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