1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine

• ChemBase ID: 446228
• Molecular Formular: C21H24N4O
• Molecular Mass: 348.44146
• Monoisotopic Mass: 348.19501141
• SMILES: c1(C(=O)N2CCN(CC2)CCc2ccccc2)cn2c(nc(c2)C)cc1
• Canonical SMILES: Cc1cn2c(n1)ccc(c2)C(=O)N1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H24N4O/c1-17-15-25-16-19(7-8-20(25)22-17)21(26)24-13-11-23(12-14-24)10-9-18-5-3-2-4-6-18/h2-8,15-16H,9-14H2,1H3
• InChIKey: BLTJDEOJGDJQOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine
• IUPAC Traditional name: 1-{2-methylimidazo[1,2-a]pyridine-6-carbonyl}-4-(2-phenylethyl)piperazine
• Synonyms: 2-methyl-6-{[4-(2-phenylethyl)piperazin-1-yl]carbonyl}imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.19777963
• LogD (pH = 7.4): 1.8308208
• Log P: 2.049166
• Molar Refractivity: 104.8174 cm^3
• Polarizability: 39.253735 Å^3
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 0
• Log P: 1.94
• LOG S: -3.4
• Polar Surface Area: 40.85 Å^2
• Rotatable Bonds: 4