1-(piperidine-4-carbonyl)azepane

• ChemBase ID: 25048
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: C(=O)(N1CCCCCC1)C1CCNCC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCNCC1
• InChI: InChI=1S/C12H22N2O/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14/h11,13H,1-10H2
• InChIKey: BWKOHTHENZSVRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-4-carbonyl)azepane
• IUPAC Traditional name: 1-(piperidine-4-carbonyl)azepane
• Synonyms: 1-azepanyl(4-piperidinyl)methanone; 1-(Piperidin-4-ylcarbonyl)azepane; 1-Azepanyl(piperidin-4-yl)methanone; 1-(Piperidin-4-ylcarbonyl)azepane 97%

Database IDs

• CAS Number: 86542-89-4
• MDL Number: MFCD03372514
• PubChem SID: 160988355
• PubChem CID: 2794691

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4104002
• LogD (pH = 7.4): -1.8259591
• Log P: 0.8155765
• Molar Refractivity: 61.4339 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 16 - 18°C; 41-46°C
• Hydrophobicity(logP): 0.152

Safety Information

• Storage Warning: Corrosive; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 97%