1-(piperidine-2-carbonyl)azepane hydrochloride

• ChemBase ID: 48944
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCCCCC1)C1NCCCC1.Cl
• Canonical SMILES: O=C(C1CCCCN1)N1CCCCCC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(11-7-3-4-8-13-11)14-9-5-1-2-6-10-14;/h11,13H,1-10H2;1H
• InChIKey: JFRCEFQICYWCFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-2-carbonyl)azepane hydrochloride
• IUPAC Traditional name: 1-(piperidine-2-carbonyl)azepane hydrochloride
• Synonyms: 1-Azepanyl(2-piperidinyl)methanone hydrochloride

Database IDs

• MDL Number: MFCD13562185
• PubChem SID: 162053707
• PubChem CID: 53408264

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7272754
• LogD (pH = 7.4): -0.21610585
• Log P: 1.2827716
• Molar Refractivity: 61.0239 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: IRRITANT
• TSCA Listed: false