1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one

• ChemBase ID: 575296
• Molecular Formular: C17H20FN7O
• Molecular Mass: 357.3854032
• Monoisotopic Mass: 357.17133652
• SMILES: n1c([nH]c2c1cc(cc2)F)C1CCN(C(=O)CCCn2nnnc2)CC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCN(CC1)C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H20FN7O/c18-13-3-4-14-15(10-13)21-17(20-14)12-5-8-24(9-6-12)16(26)2-1-7-25-11-19-22-23-25/h3-4,10-12H,1-2,5-9H2,(H,20,21)
• InChIKey: KGMUUIFRDZZVBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1H-1,2,3,4-tetrazol-1-yl)butan-1-one
• IUPAC Traditional name: 1-[4-(5-fluoro-1H-1,3-benzodiazol-2-yl)piperidin-1-yl]-4-(1,2,3,4-tetrazol-1-yl)butan-1-one
• Synonyms: 5-fluoro-2-{1-[4-(1H-tetrazol-1-yl)butanoyl]-4-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.831938
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.607064
• LogD (pH = 7.4): 0.81499255
• Log P: 0.8185055
• Molar Refractivity: 106.053 cm^3
• Polarizability: 36.054844 Å^3
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 1.44
• LOG S: -3.04
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5