1-(piperidine-3-carbonyl)azepane

• ChemBase ID: 75957
• Molecular Formular: C12H22N2O
• Molecular Mass: 210.31588
• Monoisotopic Mass: 210.17321333
• SMILES: N1(CCCCCC1)C(=O)C1CCCNC1
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCNC1
• InChI: InChI=1S/C12H22N2O/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14/h11,13H,1-10H2
• InChIKey: RXLCUJOYUJWMPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)azepane
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)azepane
• Synonyms: 1-(Piperidin-3-ylcarbonyl)azepane 97%

Database IDs

• CAS Number: 690632-28-1
• MDL Number: MFCD06016189
• PubChem SID: 162040875
• PubChem CID: 2794692

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2145128
• LogD (pH = 7.4): -1.1960803
• Log P: 0.97148395
• Molar Refractivity: 61.2799 cm^3
• Polarizability: 24.10781 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Corrosive