3-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-amine

• ChemBase ID: 114750
• Molecular Formular: C13H21N3
• Molecular Mass: 219.32594
• Monoisotopic Mass: 219.17354769
• SMILES: N1(C(c2cnccc2)CCCC1)CCCN
• Canonical SMILES: NCCCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C13H21N3/c14-7-4-10-16-9-2-1-6-13(16)12-5-3-8-15-11-12/h3,5,8,11,13H,1-2,4,6-7,9-10,14H2
• InChIKey: JNBFJFVKSAWOFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-amine
• IUPAC Traditional name: 3-[2-(pyridin-3-yl)piperidin-1-yl]propan-1-amine
• Synonyms: (S)-3-(3,4,5,6-Tetrahydro-2H-[2,3']bipyridinyl-1-yl)-propylamine

Database IDs

• MDL Number: MFCD09864108
• PubChem SID: 162100673
• PubChem CID: 4979940

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -4.7575383
• LogD (pH = 7.4): -2.558404
• Log P: 0.8700793
• Molar Refractivity: 67.0712 cm^3
• Polarizability: 26.50874 Å^3
• Polar Surface Area: 42.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.343

Product Information

• Purity: 95+%