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

• ChemBase ID: 48077
• Molecular Formular: C13H28Cl2N2
• Molecular Mass: 283.28082
• Monoisotopic Mass: 282.16295427
• SMILES: N1(CCC2NCCCC2)CCCCCC1.Cl.Cl
• Canonical SMILES: C1CCC(NC1)CCN1CCCCCC1.Cl.Cl
• InChI: InChI=1S/C13H26N2.2ClH/c1-2-6-11-15(10-5-1)12-8-13-7-3-4-9-14-13;;/h13-14H,1-12H2;2*1H
• InChIKey: NPQVDSZZYHYQHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13561619
• PubChem SID: 162052840
• PubChem CID: 53408234

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -4.141107
• LogD (pH = 7.4): -2.151529
• Log P: 2.0907938
• Molar Refractivity: 66.1331 cm^3
• Polarizability: 26.303617 Å^3
• Polar Surface Area: 15.27 Å^2
• Rotatable Bonds: 3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false