3-chloro-1-(3,5-dimethylpiperidin-1-yl)propan-1-one

• ChemBase ID: 57289
• Molecular Formular: C10H18ClNO
• Molecular Mass: 203.70902
• Monoisotopic Mass: 203.10769188
• SMILES: N1(C(=O)CCCl)CC(CC(C1)C)C
• Canonical SMILES: ClCCC(=O)N1CC(C)CC(C1)C
• InChI: InChI=1S/C10H18ClNO/c1-8-5-9(2)7-12(6-8)10(13)3-4-11/h8-9H,3-7H2,1-2H3
• InChIKey: LNSIPBCCURESMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
• IUPAC Traditional name: 3-chloro-1-(3,5-dimethylpiperidin-1-yl)propan-1-one
• Synonyms: 1-(3-Chloropropanoyl)-3,5-dimethylpiperidine

Database IDs

• CAS Number: 349097-99-0
• MDL Number: MFCD02973820
• PubChem SID: 162062052
• PubChem CID: 3315988

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.771732
• LogD (pH = 7.4): 1.7717321
• Log P: 1.7717321
• Molar Refractivity: 54.7971 cm^3
• Polarizability: 21.459404 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false