1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine

• ChemBase ID: 659660
• Molecular Formular: C20H19F3N4O
• Molecular Mass: 388.3862696
• Monoisotopic Mass: 388.15109591
• SMILES: c1(nc2n(c1)ccc(c2)C)C(=O)N1CCN(c2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: Cc1ccn2c(c1)nc(c2)C(=O)N1CCN(CC1)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C20H19F3N4O/c1-14-5-6-27-13-17(24-18(27)11-14)19(28)26-9-7-25(8-10-26)16-4-2-3-15(12-16)20(21,22)23/h2-6,11-13H,7-10H2,1H3
• InChIKey: QCWKXJSNGSKJER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• IUPAC Traditional name: 1-{7-methylimidazo[1,2-a]pyridine-2-carbonyl}-4-[3-(trifluoromethyl)phenyl]piperazine
• Synonyms: 7-methyl-2-({4-[3-(trifluoromethyl)phenyl]-1-piperazinyl}carbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.567616
• LogD (pH = 7.4): 3.572835
• Log P: 3.5729017
• Molar Refractivity: 101.9997 cm^3
• Polarizability: 36.332134 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 3.04
• LOG S: -6.1
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 2