2-{[2-(pyridin-2-yl)piperidin-1-yl]methyl}-1H-1,3-benzodiazole

• ChemBase ID: 745974
• Molecular Formular: C18H20N4
• Molecular Mass: 292.3782
• Monoisotopic Mass: 292.16879666
• SMILES: c1(nc2c([nH]1)cccc2)CN1C(c2ncccc2)CCCC1
• Canonical SMILES: c1ccc(nc1)C1CCCCN1Cc1nc2c([nH]1)cccc2
• InChI: InChI=1S/C18H20N4/c1-2-8-15-14(7-1)20-18(21-15)13-22-12-6-4-10-17(22)16-9-3-5-11-19-16/h1-3,5,7-9,11,17H,4,6,10,12-13H2,(H,20,21)
• InChIKey: XQCFMBFNOLEGSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.479897
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.090128
• LogD (pH = 7.4): 2.8935552
• Log P: 2.924662
• Molar Refractivity: 86.659 cm^3
• Polarizability: 35.24625 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: 2.76
• LOG S: -1.38
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3