1-benzyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride

• ChemBase ID: 48105
• Molecular Formular: C18H31Cl2N3
• Molecular Mass: 360.36484
• Monoisotopic Mass: 359.18950337
• SMILES: N1(Cc2ccccc2)CCN(CCC2CNCCC2)CC1.Cl.Cl
• Canonical SMILES: C1CCC(CN1)CCN1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C18H29N3.2ClH/c1-2-5-18(6-3-1)16-21-13-11-20(12-14-21)10-8-17-7-4-9-19-15-17;;/h1-3,5-6,17,19H,4,7-16H2;2*1H
• InChIKey: ZUZMIMUDLFAEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride
• IUPAC Traditional name: 1-benzyl-4-[2-(piperidin-3-yl)ethyl]piperazine dihydrochloride
• Synonyms: 1-Benzyl-4-[2-(3-piperidinyl)ethyl]piperazine dihydrochloride

Database IDs

• MDL Number: MFCD13561647
• PubChem SID: 162052868
• PubChem CID: 56831670

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1133533
• LogD (pH = 7.4): -2.1309364
• Log P: 2.3106897
• Molar Refractivity: 90.2262 cm^3
• Polarizability: 35.60941 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false