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

• ChemBase ID: 444701
• Molecular Formular: C18H21FN6O
• Molecular Mass: 356.3973432
• Monoisotopic Mass: 356.17608754
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(C(=O)CCCn2ncnc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1C(=O)CCCn1cncn1
• InChI: InChI=1S/C18H21FN6O/c19-13-6-7-14-15(10-13)23-18(22-14)16-4-1-2-9-25(16)17(26)5-3-8-24-12-20-11-21-24/h6-7,10-12,16H,1-5,8-9H2,(H,22,23)
• InChIKey: ZTKMYIZKSOYTHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.467289
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.538103
• LogD (pH = 7.4): 1.6459616
• Log P: 1.6475751
• Molar Refractivity: 106.2439 cm^3
• Polarizability: 36.888763 Å^3
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 1.24
• LOG S: -2.86
• Polar Surface Area: 79.7 Å^2
• Rotatable Bonds: 5