2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrate dihydrochloride

• ChemBase ID: 310230
• Molecular Formular: C12H19Cl2N3O
• Molecular Mass: 292.20476
• Monoisotopic Mass: 291.0905176
• SMILES: n1c([nH]c2c1cccc2)C1CCNCC1.Cl.Cl.O
• Canonical SMILES: N1CCC(CC1)c1nc2c([nH]1)cccc2.O.Cl.Cl
• InChI: InChI=1S/C12H15N3.2ClH.H2O/c1-2-4-11-10(3-1)14-12(15-11)9-5-7-13-8-6-9;;;/h1-4,9,13H,5-8H2,(H,14,15);2*1H;1H2
• InChIKey: YDMCXCRQWDGTQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrate dihydrochloride
• IUPAC Traditional name: 2-(piperidin-4-yl)-1H-1,3-benzodiazole hydrate dihydrochloride
• Synonyms: 2-(4-piperidinyl)-1H-benzimidazole dihydrochloride hydrate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.1550696
• LogD (pH = 7.4): -1.0642433
• Log P: 1.4861466
• Molar Refractivity: 59.8408 cm^3
• Polarizability: 24.622198 Å^3
• Polar Surface Area: 40.71 Å^2