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

• ChemBase ID: 47991
• Molecular Formular: C16H27Cl2N3
• Molecular Mass: 332.31168
• Monoisotopic Mass: 331.15820324
• SMILES: N1(CCN(Cc2ccccc2)CC1)C1CNCCC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)N1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C16H25N3.2ClH/c1-2-5-15(6-3-1)14-18-9-11-19(12-10-18)16-7-4-8-17-13-16;;/h1-3,5-6,16-17H,4,7-14H2;2*1H
• InChIKey: VRLIIMCEKKVASC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561548
• PubChem SID: 162052754
• PubChem CID: 56831583

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.884173
• LogD (pH = 7.4): -1.3333273
• Log P: 1.8629233
• Molar Refractivity: 80.5864 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