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

• ChemBase ID: 48134
• Molecular Formular: C13H28Cl2N2
• Molecular Mass: 283.28082
• Monoisotopic Mass: 282.16295427
• SMILES: N1(CCC2CCNCC2)CCCCCC1.Cl.Cl
• Canonical SMILES: C1CCCN(CC1)CCC1CCNCC1.Cl.Cl
• InChI: InChI=1S/C13H26N2.2ClH/c1-2-4-11-15(10-3-1)12-7-13-5-8-14-9-6-13;;/h13-14H,1-12H2;2*1H
• InChIKey: UDFQSAPSQVELES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561674
• PubChem SID: 162052897
• PubChem CID: 53408243

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