4-(1H-imidazol-1-ylmethyl)piperidine hydrate dihydrochloride

• ChemBase ID: 310251
• Molecular Formular: C9H19Cl2N3O
• Molecular Mass: 256.17266
• Monoisotopic Mass: 255.0905176
• SMILES: n1cn(cc1)CC1CCNCC1.Cl.Cl.O
• Canonical SMILES: N1CCC(CC1)Cn1cncc1.O.Cl.Cl
• InChI: InChI=1S/C9H15N3.2ClH.H2O/c1-3-10-4-2-9(1)7-12-6-5-11-8-12;;;/h5-6,8-10H,1-4,7H2;2*1H;1H2
• InChIKey: PYPILGLVKAZTAP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-imidazol-1-ylmethyl)piperidine hydrate dihydrochloride
• IUPAC Traditional name: 4-(imidazol-1-ylmethyl)piperidine hydrate dihydrochloride
• Synonyms: 4-(1H-imidazol-1-ylmethyl)piperidine dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.5812907
• LogD (pH = 7.4): -2.6577072
• Log P: 0.1828108
• Molar Refractivity: 48.8839 cm^3
• Polarizability: 18.907558 Å^3
• Polar Surface Area: 29.85 Å^2