2-chloro-3-(2-ethylpiperidine-1-carbonyl)pyridine

• ChemBase ID: 48548
• Molecular Formular: C13H17ClN2O
• Molecular Mass: 252.73988
• Monoisotopic Mass: 252.10294085
• SMILES: C(=O)(N1C(CC)CCCC1)c1c(nccc1)Cl
• Canonical SMILES: CCC1CCCCN1C(=O)c1cccnc1Cl
• InChI: InChI=1S/C13H17ClN2O/c1-2-10-6-3-4-9-16(10)13(17)11-7-5-8-15-12(11)14/h5,7-8,10H,2-4,6,9H2,1H3
• InChIKey: CMKVECACTFCLRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-ethylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-3-(2-ethylpiperidine-1-carbonyl)pyridine
• Synonyms: (2-Chloro-3-pyridinyl)(2-ethyl-1-piperidinyl)-methanone

Database IDs

• MDL Number: MFCD01336311
• PubChem SID: 162053311
• PubChem CID: 4605450

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.6672497
• LogD (pH = 7.4): 2.667251
• Log P: 2.667251
• Molar Refractivity: 69.7238 cm^3
• Polarizability: 26.383652 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false