1-benzyl-4-(piperidin-2-ylmethyl)piperazine dihydrochloride

• ChemBase ID: 48190
• Molecular Formular: C17H29Cl2N3
• Molecular Mass: 346.33826
• Monoisotopic Mass: 345.1738533
• SMILES: N1(Cc2ccccc2)CCN(CC2NCCCC2)CC1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)CN1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C17H27N3.2ClH/c1-2-6-16(7-3-1)14-19-10-12-20(13-11-19)15-17-8-4-5-9-18-17;;/h1-3,6-7,17-18H,4-5,8-15H2;2*1H
• InChIKey: YOPKBMCTJKGZCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-(piperidin-2-ylmethyl)piperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-4-(piperidin-2-ylmethyl)piperazine dihydrochloride
• Synonyms: 1-Benzyl-4-(2-piperidinylmethyl)piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13561730
• PubChem SID: 162052953
• PubChem CID: 56831750

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.4367292
• LogD (pH = 7.4): -0.9572504
• Log P: 2.307492
• Molar Refractivity: 85.1874 cm^3
• Polarizability: 33.76265 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false