1-[2-(piperidin-1-yl)ethyl]-1,4-diazepane dihydrochloride

• ChemBase ID: 31376
• Molecular Formular: C12H27Cl2N3
• Molecular Mass: 284.26888
• Monoisotopic Mass: 283.15820324
• SMILES: N1(CCN2CCCCC2)CCCNCC1.Cl.Cl
• Canonical SMILES: C1CCN(CC1)CCN1CCNCCC1.Cl.Cl
• InChI: InChI=1S/C12H25N3.2ClH/c1-2-7-14(8-3-1)11-12-15-9-4-5-13-6-10-15;;/h13H,1-12H2;2*1H
• InChIKey: JDHUYWRKURAEAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(piperidin-1-yl)ethyl]-1,4-diazepane dihydrochloride
• IUPAC Traditional name: 1-[2-(piperidin-1-yl)ethyl]-1,4-diazepane dihydrochloride
• Synonyms: 1-(2-Piperidin-1-yl-ethyl)-[1,4]diazepane dihydrochloride

Database IDs

• MDL Number: MFCD11506564
• PubChem SID: 160994683
• PubChem CID: 46736501

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -5.945867
• LogD (pH = 7.4): -3.8221085
• Log P: 0.5832115
• Molar Refractivity: 65.77 cm^3
• Polarizability: 25.977915 Å^3
• Polar Surface Area: 18.51 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false