6-fluoro-2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole

• ChemBase ID: 520073
• Molecular Formular: C16H17FN6O
• Molecular Mass: 328.3441832
• Monoisotopic Mass: 328.14478741
• SMILES: c1(nc2c([nH]1)cc(cc2)F)C(=O)N1CC(c2nc(n[nH]2)C)CCC1
• Canonical SMILES: Fc1ccc2c(c1)[nH]c(n2)C(=O)N1CCCC(C1)c1[nH]nc(n1)C
• InChI: InChI=1S/C16H17FN6O/c1-9-18-14(22-21-9)10-3-2-6-23(8-10)16(24)15-19-12-5-4-11(17)7-13(12)20-15/h4-5,7,10H,2-3,6,8H2,1H3,(H,19,20)(H,18,21,22)
• InChIKey: RUCYKTZUIPQDER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-2-[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidine-1-carbonyl]-1H-1,3-benzodiazole
• IUPAC Traditional name: 5-fluoro-2-[3-(5-methyl-2H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]-3H-1,3-benzodiazole
• Synonyms: 6-fluoro-2-{[3-(3-methyl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]carbonyl}-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 8.311792
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8373343
• LogD (pH = 7.4): 1.7936437
• Log P: 1.8382473
• Molar Refractivity: 87.1027 cm^3
• Polarizability: 32.947807 Å^3
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 0.63
• LOG S: -2.13
• Polar Surface Area: 90.56 Å^2
• Rotatable Bonds: 2