2-(3-methylpiperidin-1-yl)pyridine-3-carbonitrile

• ChemBase ID: 33897
• Molecular Formular: C12H15N3
• Molecular Mass: 201.2676
• Monoisotopic Mass: 201.1265975
• SMILES: N1(c2c(C#N)cccn2)CC(CCC1)C
• Canonical SMILES: N#Cc1cccnc1N1CCCC(C1)C
• InChI: InChI=1S/C12H15N3/c1-10-4-3-7-15(9-10)12-11(8-13)5-2-6-14-12/h2,5-6,10H,3-4,7,9H2,1H3
• InChIKey: AGHYQCZLRZJKLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methylpiperidin-1-yl)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(3-methylpiperidin-1-yl)pyridine-3-carbonitrile
• Synonyms: 2-(3-Methylpiperidin-1-yl)nicotinonitrile

Database IDs

• MDL Number: MFCD09455265
• PubChem SID: 160997204
• PubChem CID: 17221179

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.528585
• LogD (pH = 7.4): 2.5294983
• Log P: 2.52951
• Molar Refractivity: 60.9784 cm^3
• Polarizability: 22.72242 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false