N-[1-(3-chloropyridin-2-yl)piperidin-4-yl]acetamide

• ChemBase ID: 297606
• Molecular Formular: C12H16ClN3O
• Molecular Mass: 253.72794
• Monoisotopic Mass: 253.09818983
• SMILES: CC(=O)NC1CCN(CC1)c1c(cccn1)Cl
• Canonical SMILES: CC(=O)NC1CCN(CC1)c1ncccc1Cl
• InChI: InChI=1S/C12H16ClN3O/c1-9(17)15-10-4-7-16(8-5-10)12-11(13)3-2-6-14-12/h2-3,6,10H,4-5,7-8H2,1H3,(H,15,17)
• InChIKey: NOFVKQABVJSNPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[1-(3-chloropyridin-2-yl)piperidin-4-yl]acetamide
• IUPAC Traditional name: N-[1-(3-chloropyridin-2-yl)piperidin-4-yl]acetamide
• Synonyms: N-[1-(3-Chloro-2-pyridyl)-4-piperidino]acetamide; 4-Acetamido-1-(3-chloro-2-pyridyl)piperidine; 4-乙酰胺基-1-[(3-氯-2-吡啶基)]哌啶

Database IDs

• CAS Number: 77145-34-7
• MDL Number: MFCD08060988
• PubChem SID: 180683137
• PubChem CID: 12926610

CALCULATED PROPERTIES

• Acid pKa: 14.659363
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0268781
• LogD (pH = 7.4): 1.0912534
• Log P: 1.0921439
• Molar Refractivity: 68.2736 cm^3
• Polarizability: 25.852896 Å^3
• Polar Surface Area: 45.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%