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

• ChemBase ID: 592098
• Molecular Formular: C17H22FN7
• Molecular Mass: 343.4018832
• Monoisotopic Mass: 343.19207196
• SMILES: c1(nc2c([nH]1)ccc(c2)F)C1N(CCCn2nnnc2C)CCCC1
• Canonical SMILES: Fc1ccc2c(c1)nc([nH]2)C1CCCCN1CCCn1nnnc1C
• InChI: InChI=1S/C17H22FN7/c1-12-21-22-23-25(12)10-4-9-24-8-3-2-5-16(24)17-19-14-7-6-13(18)11-15(14)20-17/h6-7,11,16H,2-5,8-10H2,1H3,(H,19,20)
• InChIKey: ZGSSWHZJJPDESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.477555
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.09779938
• LogD (pH = 7.4): 1.5158995
• Log P: 1.8433028
• Molar Refractivity: 105.8136 cm^3
• Polarizability: 36.173786 Å^3
• Polar Surface Area: 75.52 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: 1.83
• LOG S: -2.26
• Polar Surface Area: 75.52 Å^2
• Rotatable Bonds: 5