1-(piperidin-4-yl)azepane dihydrochloride

• ChemBase ID: 24189
• Molecular Formular: C11H24Cl2N2
• Molecular Mass: 255.22766
• Monoisotopic Mass: 254.13165414
• SMILES: N1(C2CCNCC2)CCCCCC1.Cl.Cl
• Canonical SMILES: C1CCCN(CC1)C1CCNCC1.Cl.Cl
• InChI: InChI=1S/C11H22N2.2ClH/c1-2-4-10-13(9-3-1)11-5-7-12-8-6-11;;/h11-12H,1-10H2;2*1H
• InChIKey: VFFHDSWLHNVZIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-4-yl)azepane dihydrochloride
• IUPAC Traditional name: 1-(piperidin-4-yl)azepane dihydrochloride
• Synonyms: 1-Piperidin-4-yl-azepane dihydrochloride

Database IDs

• MDL Number: MFCD08276230
• PubChem SID: 160987496
• PubChem CID: 44630994

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.8890195
• LogD (pH = 7.4): -2.9510467
• Log P: 1.1288625
• Molar Refractivity: 56.8875 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