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

• ChemBase ID: 260539
• Molecular Formular: C12H19ClN2O2
• Molecular Mass: 258.74446
• Monoisotopic Mass: 258.11350554
• SMILES: C(=O)(N1CCCC1)C1CCN(C(=O)CCl)CC1
• Canonical SMILES: ClCC(=O)N1CCC(CC1)C(=O)N1CCCC1
• InChI: InChI=1S/C12H19ClN2O2/c13-9-11(16)14-7-3-10(4-8-14)12(17)15-5-1-2-6-15/h10H,1-9H2
• InChIKey: KHRWBMNOGVDBIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]ethanone
• Synonyms: 2-chloro-1-[4-(pyrrolidin-1-ylcarbonyl)piperidin-1-yl]ethan-1-one

Database IDs

• MDL Number: MFCD18483131
• PubChem SID: 164316449
• PubChem CID: 52908096

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.07372342
• LogD (pH = 7.4): 0.073725216
• Log P: 0.073725246
• Molar Refractivity: 66.551 cm^3
• Polarizability: 25.68183 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.307

Product Information

• Purity: 95%