1-[2-(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: 683218
• Molecular Formular: C17H20FN7O
• Molecular Mass: 357.3854032
• Monoisotopic Mass: 357.17133652
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCn2nnnc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCn1cnnn1
• InChI: InChI=1S/C17H20FN7O/c18-12-6-7-13-14(10-12)21-17(20-13)15-4-1-2-9-25(15)16(26)5-3-8-24-11-19-22-23-24/h6-7,10-11,15H,1-5,8-9H2,(H,20,21)
• InChIKey: DANLQFUOWMJSPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(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-[2-(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]-2-piperidinyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1764735
• LogD (pH = 7.4): 1.2840902
• Log P: 1.2857006
• Molar Refractivity: 105.643 cm^3
• Polarizability: 36.05392 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: 1.51
• LOG S: -3.1
• Polar Surface Area: 92.59 Å^2
• Rotatable Bonds: 5