1-(piperidine-4-carbonyl)piperidin-4-one hydrochloride

• ChemBase ID: 66376
• Molecular Formular: C11H19ClN2O2
• Molecular Mass: 246.73376
• Monoisotopic Mass: 246.11350554
• SMILES: N1(CCC(=O)CC1)C(=O)C1CCNCC1.Cl
• Canonical SMILES: O=C1CCN(CC1)C(=O)C1CCNCC1.Cl
• InChI: InChI=1S/C11H18N2O2.ClH/c14-10-3-7-13(8-4-10)11(15)9-1-5-12-6-2-9;/h9,12H,1-8H2;1H
• InChIKey: KHBVYIPXSJEFIZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)piperidin-4-one hydrochloride
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)piperidin-4-one hydrochloride
• Synonyms: 1-(Piperidine-4-carbonyl)piperidin-4-one hydrochloride

Database IDs

• CAS Number: 1189684-40-9
• MDL Number: MFCD05864748
• PubChem SID: 162032114
• PubChem CID: 45036891

CALCULATED PROPERTIES

• Molar Refractivity: 57.1663 cm^3
• Polarizability: 22.35467 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 18.684717
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.7183053
• LogD (pH = 7.4): -3.061093
• Log P: -0.496395

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%