[(1-benzylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride

• ChemBase ID: 34223
• Molecular Formular: C19H28Cl3N3
• Molecular Mass: 404.80472
• Monoisotopic Mass: 403.13488095
• SMILES: N1(CCC(CC1)CNCc1cccnc1)Cc1ccccc1.Cl.Cl.Cl
• Canonical SMILES: c1ccc(cc1)CN1CCC(CC1)CNCc1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C19H25N3.3ClH/c1-2-5-18(6-3-1)16-22-11-8-17(9-12-22)13-21-15-19-7-4-10-20-14-19;;;/h1-7,10,14,17,21H,8-9,11-13,15-16H2;3*1H
• InChIKey: MYJYBJTVGVQNKZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-benzylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride
• IUPAC Traditional name: [(1-benzylpiperidin-4-yl)methyl](pyridin-3-ylmethyl)amine trihydrochloride
• Synonyms: N-[(1-Benzylpiperidin-4-yl)methyl]-N-(pyridin-3-ylmethyl)amine trihydrochloride

Database IDs

• MDL Number: MFCD12027018
• PubChem SID: 160997530
• PubChem CID: 44120522

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.0105925
• LogD (pH = 7.4): -1.6567187
• Log P: 2.5258021
• Molar Refractivity: 92.0308 cm^3
• Polarizability: 36.141712 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false