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

• ChemBase ID: 48133
• Molecular Formular: C18H31Cl2N3
• Molecular Mass: 360.36484
• Monoisotopic Mass: 359.18950337
• SMILES: N1(Cc2ccccc2)CCN(CCC2CCNCC2)CC1.Cl.Cl
• Canonical SMILES: N1CCC(CC1)CCN1CCN(CC1)Cc1ccccc1.Cl.Cl
• InChI: InChI=1S/C18H29N3.2ClH/c1-2-4-18(5-3-1)16-21-14-12-20(13-15-21)11-8-17-6-9-19-10-7-17;;/h1-5,17,19H,6-16H2;2*1H
• InChIKey: YHNFUFOVJIALDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561673
• PubChem SID: 162052896
• PubChem CID: 56831698

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.1935678
• LogD (pH = 7.4): -2.1342893
• Log P: 2.232736
• Molar Refractivity: 90.3032 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