5-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole

• ChemBase ID: 789602
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(Cc2ccncc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1Cc1ccncc1
• InChI: InChI=1S/C18H19FN4/c19-14-4-5-15-16(11-14)22-18(21-15)17-3-1-2-10-23(17)12-13-6-8-20-9-7-13/h4-9,11,17H,1-3,10,12H2,(H,21,22)
• InChIKey: LFPQWWKPMJQFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[1-(pyridin-4-ylmethyl)piperidin-2-yl]-1H-1,3-benzodiazole
• Synonyms: 5-fluoro-2-[1-(4-pyridinylmethyl)-2-piperidinyl]-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.47729
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5868971
• LogD (pH = 7.4): 2.8697808
• Log P: 2.9858923
• Molar Refractivity: 87.3976 cm^3
• Polarizability: 34.834625 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: 2.41
• LOG S: -1.21
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3