2-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole

• ChemBase ID: 718743
• Molecular Formular: C23H24FN5
• Molecular Mass: 389.4685632
• Monoisotopic Mass: 389.20157401
• SMILES: c1(c(nn(c1)C)c1c(F)cccc1)CN1CC(c2nc3c([nH]2)cccc3)CCC1
• Canonical SMILES: Cn1nc(c(c1)CN1CCCC(C1)c1nc2c([nH]1)cccc2)c1ccccc1F
• InChI: InChI=1S/C23H24FN5/c1-28-13-17(22(27-28)18-8-2-3-9-19(18)24)15-29-12-6-7-16(14-29)23-25-20-10-4-5-11-21(20)26-23/h2-5,8-11,13,16H,6-7,12,14-15H2,1H3,(H,25,26)
• InChIKey: YHLHWMPCNRHFSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• IUPAC Traditional name: 2-(1-{[3-(2-fluorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-3-yl)-1H-1,3-benzodiazole
• Synonyms: 2-(1-{[3-(2-fluorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-3-piperidinyl)-1H-benzimidazole

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.28205
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.984589
• LogD (pH = 7.4): 2.8519723
• Log P: 4.353213
• Molar Refractivity: 123.4781 cm^3
• Polarizability: 45.211983 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 4.02
• LOG S: -5.8
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 4