6-methoxy-2-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole

• ChemBase ID: 633100
• Molecular Formular: C17H22N6O
• Molecular Mass: 326.39618
• Monoisotopic Mass: 326.18550935
• SMILES: n1nn(cc1C1CNCCC1)CCc1nc2c([nH]1)cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)[nH]c(n2)CCn1nnc(c1)C1CCCNC1
• InChI: InChI=1S/C17H22N6O/c1-24-13-4-5-14-15(9-13)20-17(19-14)6-8-23-11-16(21-22-23)12-3-2-7-18-10-12/h4-5,9,11-12,18H,2-3,6-8,10H2,1H3,(H,19,20)
• InChIKey: WELIPPCAAIAXTM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-2-{2-[4-(piperidin-3-yl)-1H-1,2,3-triazol-1-yl]ethyl}-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-methoxy-2-{2-[4-(piperidin-3-yl)-1,2,3-triazol-1-yl]ethyl}-3H-1,3-benzodiazole
• Synonyms: 6-methoxy-2-[2-(4-piperidin-3-yl-1H-1,2,3-triazol-1-yl)ethyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.337934
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -2.392983
• LogD (pH = 7.4): -0.66414243
• Log P: 1.5743247
• Molar Refractivity: 102.2002 cm^3
• Polarizability: 36.13379 Å^3
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 1.95
• LOG S: -2.24
• Polar Surface Area: 80.65 Å^2
• Rotatable Bonds: 5