2-chloro-5-(3-methylpiperidine-1-carbonyl)pyridine

• ChemBase ID: 265292
• Molecular Formular: C12H15ClN2O
• Molecular Mass: 238.7133
• Monoisotopic Mass: 238.08729079
• SMILES: N1(C(=O)c2cnc(cc2)Cl)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)c1ccc(nc1)Cl
• InChI: InChI=1S/C12H15ClN2O/c1-9-3-2-6-15(8-9)12(16)10-4-5-11(13)14-7-10/h4-5,7,9H,2-3,6,8H2,1H3
• InChIKey: HRVYSCHTBOJEOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-(3-methylpiperidine-1-carbonyl)pyridine
• IUPAC Traditional name: 2-chloro-5-(3-methylpiperidine-1-carbonyl)pyridine
• Synonyms: 2-chloro-5-[(3-methylpiperidin-1-yl)carbonyl]pyridine

Database IDs

• MDL Number: MFCD01925616
• PubChem SID: 164321202
• PubChem CID: 4605113

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0931256
• LogD (pH = 7.4): 2.0931265
• Log P: 2.0931265
• Molar Refractivity: 65.2526 cm^3
• Polarizability: 24.534842 Å^3
• Polar Surface Area: 33.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.968

Product Information

• Purity: 95%