2-{[2-(piperidin-4-yl)piperidin-1-yl]methyl}pyridine hydrochloride

• ChemBase ID: 62415
• Molecular Formular: C16H26ClN3
• Molecular Mass: 295.85074
• Monoisotopic Mass: 295.18152553
• SMILES: N1(C(C2CCNCC2)CCCC1)Cc1ncccc1.Cl
• Canonical SMILES: N1CCC(CC1)C1CCCCN1Cc1ccccn1.Cl
• InChI: InChI=1S/C16H25N3.ClH/c1-3-9-18-15(5-1)13-19-12-4-2-6-16(19)14-7-10-17-11-8-14;/h1,3,5,9,14,16-17H,2,4,6-8,10-13H2;1H
• InChIKey: YIWHBMRZYUYHMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(piperidin-4-yl)piperidin-1-yl]methyl}pyridine hydrochloride
• IUPAC Traditional name: 2-{[2-(piperidin-4-yl)piperidin-1-yl]methyl}pyridine hydrochloride
• Synonyms: 1-Pyridin-2-ylmethyl-[2,4']bipiperidinyl hydrochloride

Database IDs

• MDL Number: MFCD21605974
• PubChem SID: 162028154
• PubChem CID: 71298719

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.6466255
• LogD (pH = 7.4): -2.6013985
• Log P: 1.7929342
• Molar Refractivity: 78.7082 cm^3
• Polarizability: 31.309742 Å^3
• Polar Surface Area: 28.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false