1-(piperidin-3-yl)azepane hydrochloride

• ChemBase ID: 62510
• Molecular Formular: C11H23ClN2
• Molecular Mass: 218.76672
• Monoisotopic Mass: 218.15497643
• SMILES: N1(C2CNCCC2)CCCCCC1.Cl
• Canonical SMILES: C1CCC(CN1)N1CCCCCC1.Cl
• InChI: InChI=1S/C11H22N2.ClH/c1-2-4-9-13(8-3-1)11-6-5-7-12-10-11;/h11-12H,1-10H2;1H
• InChIKey: LFEOSUBCLPYCTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-yl)azepane hydrochloride
• IUPAC Traditional name: 1-(piperidin-3-yl)azepane hydrochloride
• Synonyms: 1-Piperidin-3-yl-azepane hydrochloride

Database IDs

• MDL Number: MFCD16621905
• PubChem SID: 162028249
• PubChem CID: 71298743

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.57298
• LogD (pH = 7.4): -1.2002369
• Log P: 1.5862653
• Molar Refractivity: 56.6667 cm^3
• Polarizability: 22.610828 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false