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

• ChemBase ID: 24028
• Molecular Formular: C12H22Cl2N2O
• Molecular Mass: 281.22188
• Monoisotopic Mass: 280.11091869
• SMILES: C1(N2CCCCC2)CCN(CC1)C(=O)CCl.Cl
• Canonical SMILES: ClCC(=O)N1CCC(CC1)N1CCCCC1.Cl
• InChI: InChI=1S/C12H21ClN2O.ClH/c13-10-12(16)15-8-4-11(5-9-15)14-6-2-1-3-7-14;/h11H,1-10H2;1H
• InChIKey: QKYPEPUXTDMGGN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09997605
• PubChem SID: 160987335
• PubChem CID: 46735939

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