3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine

• ChemBase ID: 160625
• Molecular Formular: C15H17N3
• Molecular Mass: 239.31558
• Monoisotopic Mass: 239.14224756
• SMILES: c1ccncc1C1CCNC(C1)c1cnccc1
• Canonical SMILES: c1ccc(cn1)C1CCNC(C1)c1cccnc1
• InChI: InChI=1S/C15H17N3/c1-3-13(10-16-6-1)12-5-8-18-15(9-12)14-4-2-7-17-11-14/h1-4,6-7,10-12,15,18H,5,8-9H2
• InChIKey: COWQBMIVVHLMNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine
• IUPAC Traditional name: 3-[2-(pyridin-3-yl)piperidin-4-yl]pyridine
• Synonyms: 3,3’-[2,4-Piperidinediyl]bis-pyridiine, cis-2,4-Di(3-pyridyl)piperidine; rac Anatalline (cis/trans mixture)

Database IDs

• PubChem SID: 162254760
• PubChem CID: 443848

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.9246758
• LogD (pH = 7.4): -0.4264421
• Log P: 1.427206
• Molar Refractivity: 71.448 cm^3
• Polarizability: 28.07102 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - A637520

A tobacco plant alkaloid.cis-trans mixture of a representative lot is approx. 79% cis, 21% trans