1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine

• ChemBase ID: 316689
• Molecular Formular: C25H31N5O
• Molecular Mass: 417.54654
• Monoisotopic Mass: 417.25286064
• SMILES: c1(nc2n(c1)c(ccc2)C)C(=O)N1CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: O=C(c1cn2c(n1)cccc2C)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C25H31N5O/c1-19-7-3-4-10-23(19)28-15-13-27(14-16-28)21-9-6-12-29(17-21)25(31)22-18-30-20(2)8-5-11-24(30)26-22/h3-5,7-8,10-11,18,21H,6,9,12-17H2,1-2H3
• InChIKey: AFXPSVBKEDKEMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• IUPAC Traditional name: 1-(1-{5-methylimidazo[1,2-a]pyridine-2-carbonyl}piperidin-3-yl)-4-(2-methylphenyl)piperazine
• Synonyms: 5-methyl-2-({3-[4-(2-methylphenyl)-1-piperazinyl]-1-piperidinyl}carbonyl)imidazo[1,2-a]pyridine

CALCULATED PROPERTIES

JChem

• Polarizability: 47.036522 Å^3
• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3883318
• LogD (pH = 7.4): 3.026914
• Log P: 3.3788238
• Molar Refractivity: 126.406 cm^3

供应商提供(Chembridge)

• Polar Surface Area: 44.09 Å^2
• Rotatable Bonds: 3
• H Acceptors: 4
• H Donor: 0
• Log P: 2.93
• LOG S: -5.03