[1-(1-benzylpiperidin-4-yl)piperidin-4-yl]methanamine trihydrochloride

• ChemBase ID: 15751
• Molecular Formular: C18H32Cl3N3
• Molecular Mass: 396.82578
• Monoisotopic Mass: 395.16618108
• SMILES: C1C(CCN(C1)C1CCN(CC1)Cc1ccccc1)CN.Cl.Cl.Cl
• Canonical SMILES: NCC1CCN(CC1)C1CCN(CC1)Cc1ccccc1.Cl.Cl.Cl
• InChI: InChI=1S/C18H29N3.3ClH/c19-14-16-6-12-21(13-7-16)18-8-10-20(11-9-18)15-17-4-2-1-3-5-17;;;/h1-5,16,18H,6-15,19H2;3*1H
• InChIKey: GVKCMXYEQYUOSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(1-benzylpiperidin-4-yl)piperidin-4-yl]methanamine trihydrochloride
• IUPAC Traditional name: [1-(1-benzylpiperidin-4-yl)piperidin-4-yl]methanamine trihydrochloride
• Synonyms: [(1'-Benzyl-1,4'-bipiperidin-4-yl)methyl]amine trihydrochloride

Database IDs

• MDL Number: MFCD06799801
• PubChem SID: 160979058
• PubChem CID: 45075048

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -6.5304685
• LogD (pH = 7.4): -3.7250347
• Log P: 1.6132272
• Molar Refractivity: 90.2516 cm^3
• Polarizability: 35.60941 Å^3
• Polar Surface Area: 32.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false