1-(piperidine-3-carbonyl)azepane hydrochloride

• ChemBase ID: 48973
• Molecular Formular: C12H23ClN2O
• Molecular Mass: 246.77682
• Monoisotopic Mass: 246.14989105
• SMILES: C(=O)(N1CCCCCC1)C1CNCCC1.Cl
• Canonical SMILES: O=C(N1CCCCCC1)C1CCCNC1.Cl
• InChI: InChI=1S/C12H22N2O.ClH/c15-12(11-6-5-7-13-10-11)14-8-3-1-2-4-9-14;/h11,13H,1-10H2;1H
• InChIKey: BKOXEBIETPDRRX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidine-3-carbonyl)azepane hydrochloride
• IUPAC Traditional name: 1-(piperidine-3-carbonyl)azepane hydrochloride
• Synonyms: 1-Azepanyl(3-piperidinyl)methanone hydrochloride; 1-[(piperidin-3-yl)carbonyl]azepane hydrochloride

Database IDs

• MDL Number: MFCD13562208
• PubChem SID: 162053736
• PubChem CID: 50988750

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

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 1.387

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%