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

• ChemBase ID: 48539
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: C(=O)(N1CC(CCC1)C)c1c(nccc1)Cl
• Canonical SMILES: CC1CCCN(C1)C(=O)c1cccnc1Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-4-3-7-15(8-9)12(16)10-5-2-6-14-11(10)13/h2,5-6,9H,3-4,7-8H2,1H3
• InChIKey: HGAPFNVAUJPHIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03385184
• PubChem SID: 162053302
• PubChem CID: 3645167

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.093125
• LogD (pH = 7.4): 2.0931265
• Log P: 2.0931265
• Molar Refractivity: 65.2526 cm^3
• Polarizability: 24.548132 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false