N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide

• ChemBase ID: 635108
• Molecular Formular: C24H27N5O2
• Molecular Mass: 417.50348
• Monoisotopic Mass: 417.21647513
• SMILES: n12c(nc(c1)CCNC(=O)CC1C(=O)NCCN1C/C=C/c1ccccc1)cccc2
• Canonical SMILES: O=C(CC1N(CCNC1=O)C/C=C/c1ccccc1)NCCc1nc2n(c1)cccc2
• InChI: InChI=1S/C24H27N5O2/c30-23(25-12-11-20-18-29-14-5-4-10-22(29)27-20)17-21-24(31)26-13-16-28(21)15-6-9-19-7-2-1-3-8-19/h1-10,14,18,21H,11-13,15-17H2,(H,25,30)(H,26,31)/b9-6+
• InChIKey: VBZAUUMAVFLJKJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• IUPAC Traditional name: N-(2-{imidazo[1,2-a]pyridin-2-yl}ethyl)-2-{3-oxo-1-[(2E)-3-phenylprop-2-en-1-yl]piperazin-2-yl}acetamide
• Synonyms: N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-2-{3-oxo-1-[(2E)-3-phenyl-2-propen-1-yl]-2-piperazinyl}acetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.111135
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.0015231573
• LogD (pH = 7.4): 1.373195
• Log P: 1.4206972
• Molar Refractivity: 121.6702 cm^3
• Polarizability: 46.183075 Å^3
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 2
• Log P: 2.47
• LOG S: -3.45
• Polar Surface Area: 78.74 Å^2
• Rotatable Bonds: 8