2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 364485
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(nc2c([nH]1)cccc2)C1N(Cc2cnccc2)CCCC1
• Canonical SMILES: c1ccc(cn1)CN1CCCCC1c1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4/c1-2-8-16-15(7-1)20-18(21-16)17-9-3-4-11-22(17)13-14-6-5-10-19-12-14/h1-2,5-8,10,12,17H,3-4,9,11,13H2,(H,20,21)
• InChIKey: OOWDHXAPEUPKFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 2-[1-(pyridin-3-ylmethyl)piperidin-2-yl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.400682
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.322278
• LogD (pH = 7.4): 2.6932273
• Log P: 2.8431904
• Molar Refractivity: 87.1812 cm^3
• Polarizability: 35.24554 Å^3
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.21
• LOG S: -0.91
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3