1-(piperidin-3-ylmethyl)azepane

• ChemBase ID: 270101
• Molecular Formular: C12H24N2
• Molecular Mass: 196.33236
• Monoisotopic Mass: 196.19394878
• SMILES: N1(CC2CNCCC2)CCCCCC1
• Canonical SMILES: C1CCC(CN1)CN1CCCCCC1
• InChI: InChI=1S/C12H24N2/c1-2-4-9-14(8-3-1)11-12-6-5-7-13-10-12/h12-13H,1-11H2
• InChIKey: PRSTVIHCTITYJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(piperidin-3-ylmethyl)azepane
• IUPAC Traditional name: 1-(piperidin-3-ylmethyl)azepane
• Synonyms: 1-(piperidin-3-ylmethyl)azepane

Database IDs

• MDL Number: MFCD05215126
• PubChem SID: 164326011
• PubChem CID: 16768018

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.6459675
• LogD (pH = 7.4): -2.74502
• Log P: 1.63102
• Molar Refractivity: 61.6067 cm^3
• Polarizability: 24.457176 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.001

Product Information

• Purity: 95%