2-chloro-1-[4-(piperidin-1-yl)piperidin-1-yl]ethan-1-one

• ChemBase ID: 17068
• Molecular Formular: C12H21ClN2O
• Molecular Mass: 244.76094
• Monoisotopic Mass: 244.13424098
• SMILES: C1(N2CCCCC2)CCN(CC1)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1CCC(CC1)N1CCCCC1
• InChI: InChI=1S/C12H21ClN2O/c13-10-12(16)15-8-4-11(5-9-15)14-6-2-1-3-7-14/h11H,1-10H2
• InChIKey: KETHBBKMZKINSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(piperidin-1-yl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(piperidin-1-yl)piperidin-1-yl]ethanone
• Synonyms: 1-[1,4']Bipiperidinyl-1'-yl-2-chloro-ethanone

Database IDs

• MDL Number: MFCD07186381
• PubChem SID: 160980375
• PubChem CID: 3159571

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -2.5770826
• LogD (pH = 7.4): -1.3732208
• Log P: 0.83157986
• Molar Refractivity: 66.6056 cm^3
• Polarizability: 25.942343 Å^3
• Polar Surface Area: 23.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false