2-[2-(piperidin-1-yl)ethyl]pyridine

• ChemBase ID: 78751
• Molecular Formular: C12H18N2
• Molecular Mass: 190.28472
• Monoisotopic Mass: 190.14699859
• SMILES: N1(CCc2ncccc2)CCCCC1
• Canonical SMILES: C1CCN(CC1)CCc1ccccn1
• InChI: InChI=1S/C12H18N2/c1-4-9-14(10-5-1)11-7-12-6-2-3-8-13-12/h2-3,6,8H,1,4-5,7,9-11H2
• InChIKey: ZOXWZYTVCGKPOX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(piperidin-1-yl)ethyl]pyridine
• IUPAC Traditional name: 2-[2-(piperidin-1-yl)ethyl]pyridine
• Synonyms: 1-[2-(Pyridin-2-yl)ethyl]piperidine; 2-(2-Piperidinoethyl)pyridine; 2-(2-哌啶乙基)吡啶

Database IDs

• CAS Number: 5452-83-5
• MDL Number: MFCD00006510
• PubChem SID: 162043514
• PubChem CID: 79548

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -1.335281
• LogD (pH = 7.4): 0.2656813
• Log P: 1.8658209
• Molar Refractivity: 58.763 cm^3
• Polarizability: 23.066341 Å^3
• Polar Surface Area: 16.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C12H18N2