N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine

• ChemBase ID: 379660
• Molecular Formular: C21H24FN5
• Molecular Mass: 365.4471632
• Monoisotopic Mass: 365.20157401
• SMILES: c1(c(nc([nH]1)CNC1CCN(CC1)C)c1cc(F)ccc1)c1ncccc1
• Canonical SMILES: CN1CCC(CC1)NCc1[nH]c(c(n1)c1cccc(c1)F)c1ccccn1
• InChI: InChI=1S/C21H24FN5/c1-27-11-8-17(9-12-27)24-14-19-25-20(15-5-4-6-16(22)13-15)21(26-19)18-7-2-3-10-23-18/h2-7,10,13,17,24H,8-9,11-12,14H2,1H3,(H,25,26)
• InChIKey: JUGQBROBISLFHY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine
• IUPAC Traditional name: N-{[4-(3-fluorophenyl)-5-(pyridin-2-yl)-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine
• Synonyms: N-{[4-(3-fluorophenyl)-5-pyridin-2-yl-1H-imidazol-2-yl]methyl}-1-methylpiperidin-4-amine

CALCULATED PROPERTIES

JChem

• Acid pKa: 10.936833
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8958344
• LogD (pH = 7.4): 0.4474768
• Log P: 2.2965357
• Molar Refractivity: 104.5043 cm^3
• Polarizability: 43.057266 Å^3
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 3.33
• LOG S: -3.7
• Polar Surface Area: 56.84 Å^2
• Rotatable Bonds: 5