2-(piperidin-4-yl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

• ChemBase ID: 38218
• Molecular Formular: C11H21ClN2O
• Molecular Mass: 232.75024
• Monoisotopic Mass: 232.13424098
• SMILES: C(=O)(N1CCCC1)CC1CCNCC1.Cl
• Canonical SMILES: O=C(N1CCCC1)CC1CCNCC1.Cl
• InChI: InChI=1S/C11H20N2O.ClH/c14-11(13-7-1-2-8-13)9-10-3-5-12-6-4-10;/h10,12H,1-9H2;1H
• InChIKey: NTCGFKOKVDSVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)-1-(pyrrolidin-1-yl)ethanone hydrochloride
• Synonyms: 2-Piperidin-4-yl-1-pyrrolidin-1-yl-ethanone hydrochloride; 2-(piperidin-4-yl)-1-(pyrrolidin-1-yl)ethan-1-one hydrochloride

Database IDs

• MDL Number: MFCD11815776
• PubChem SID: 161001525
• PubChem CID: 42946461

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1063597
• LogD (pH = 7.4): -2.4407732
• Log P: 0.11504064
• Molar Refractivity: 56.807 cm^3
• Polarizability: 22.265976 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 201 - 203°C
• Hydrophobicity(logP): -0.347

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%