({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine trihydrochloride

• ChemBase ID: 15821
• Molecular Formular: C20H30Cl3N3
• Molecular Mass: 418.8313
• Monoisotopic Mass: 417.15053102
• SMILES: Cl.Cl.Cl.c1cncc(c1)CNCC1CCN(CC1)Cc1ccccc1C
• Canonical SMILES: Cc1ccccc1CN1CCC(CC1)CNCc1cccnc1.Cl.Cl.Cl
• InChI: InChI=1S/C20H27N3.3ClH/c1-17-5-2-3-7-20(17)16-23-11-8-18(9-12-23)13-22-15-19-6-4-10-21-14-19;;;/h2-7,10,14,18,22H,8-9,11-13,15-16H2,1H3;3*1H
• InChIKey: WJPUOHZKWQSPIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine trihydrochloride
• IUPAC Traditional name: ({1-[(2-methylphenyl)methyl]piperidin-4-yl}methyl)(pyridin-3-ylmethyl)amine trihydrochloride
• Synonyms: {[1-(2-Methylbenzyl)piperidin-4-yl]methyl}-(pyridin-3-ylmethyl)amine trihydrochloride

Database IDs

• MDL Number: MFCD06800987
• PubChem SID: 160979128
• PubChem CID: 45075072

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.5520728
• LogD (pH = 7.4): -1.3454298
• Log P: 3.0392237
• Molar Refractivity: 97.072 cm^3
• Polarizability: 37.907864 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