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

• ChemBase ID: 410424
• Molecular Formular: C18H19FN4
• Molecular Mass: 310.3686632
• Monoisotopic Mass: 310.15937485
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(Cc2ncccc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)Cc1ccccn1
• InChI: InChI=1S/C18H19FN4/c19-14-4-5-16-17(11-14)22-18(21-16)13-6-9-23(10-7-13)12-15-3-1-2-8-20-15/h1-5,8,11,13H,6-7,9-10,12H2,(H,21,22)
• InChIKey: UYIKYJLNHJEVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.459124
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.13249719
• LogD (pH = 7.4): 1.9952142
• Log P: 2.6001692
• Molar Refractivity: 87.2854 cm^3
• Polarizability: 34.75664 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: 2.25
• LOG S: -1.08
• Polar Surface Area: 44.81 Å^2
• Rotatable Bonds: 3