5-fluoro-2-{1-[3-(1H-1,2,4-triazol-1-yl)propyl]piperidin-2-yl}-1H-1,3-benzodiazole

• ChemBase ID: 599940
• Molecular Formular: C17H21FN6
• Molecular Mass: 328.3872432
• Monoisotopic Mass: 328.18117292
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCn2ncnc2)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1CCCn1ncnc1
• InChI: InChI=1S/C17H21FN6/c18-13-5-6-14-15(10-13)22-17(21-14)16-4-1-2-7-23(16)8-3-9-24-12-19-11-20-24/h5-6,10-12,16H,1-4,7-9H2,(H,21,22)
• InChIKey: FFBSSJOWURDTIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477563
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.07023688
• LogD (pH = 7.4): 1.7141916
• Log P: 2.0821126
• Molar Refractivity: 101.9738 cm^3
• Polarizability: 35.26309 Å^3
• Polar Surface Area: 62.63 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: 2.75
• LOG S: -3.63
• Polar Surface Area: 62.63 Å^2
• Rotatable Bonds: 5