1-(piperidine-3-carbonyl)azepane; trifluoroacetic acid

• ChemBase ID: 19239
• Molecular Formular: C14H23F3N2O3
• Molecular Mass: 324.3392296
• Monoisotopic Mass: 324.16607727
• SMILES: N1(CCCCCC1)C(=O)C1CCCNC1.OC(=O)C(F)(F)F
• Canonical SMILES: OC(=O)C(F)(F)F.O=C(N1CCCCCC1)C1CCCNC1
• InChI: InChI=1S/C12H22N2O.C2HF3O2/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14;3-2(4,5)1(6)7/h11,13H,1-10H2;(H,6,7)
• InChIKey: BYQGXFREFQXVKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)azepane; trifluoroacetic acid
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)azepane; trifluoroacetic acid
• Synonyms: Azepan-1-yl-piperidin-3-yl-methanone trifluoroacetate

Database IDs

• MDL Number: MFCD08741478
• PubChem SID: 160982546
• PubChem CID: 45075208

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: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false