1-[2-(piperidin-4-yl)ethyl]azepane

• ChemBase ID: 34565
• Molecular Formular: C13H26N2
• Molecular Mass: 210.35894
• Monoisotopic Mass: 210.20959884
• SMILES: C1NCCC(C1)CCN1CCCCCC1
• Canonical SMILES: C1CCCN(CC1)CCC1CCNCC1
• InChI: InChI=1S/C13H26N2/c1-2-4-11-15(10-3-1)12-7-13-5-8-14-9-6-13/h13-14H,1-12H2
• InChIKey: YCJUPXPSGLFKEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-4-yl)ethyl]azepane
• IUPAC Traditional name: 1-[2-(piperidin-4-yl)ethyl]azepane
• Synonyms: 1-(2-Piperidin-4-ylethyl)azepane

Database IDs

• CAS Number: 96901-05-2
• MDL Number: MFCD06740669
• PubChem SID: 160997872
• PubChem CID: 4778235

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.7404895
• LogD (pH = 7.4): -3.4958265
• Log P: 1.9560782
• Molar Refractivity: 66.3835 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false