(2E)-3-(4-methoxyphenyl)-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one

• ChemBase ID: 642622
• Molecular Formular: C24H28N4O2
• Molecular Mass: 404.50472
• Monoisotopic Mass: 404.22122616
• SMILES: n1(c(nc2c1nccc2)CCC)C1CCN(C(=O)/C=C/c2ccc(cc2)OC)CC1
• Canonical SMILES: CCCc1nc2c(n1C1CCN(CC1)C(=O)/C=C/c1ccc(cc1)OC)nccc2
• InChI: InChI=1S/C24H28N4O2/c1-3-5-22-26-21-6-4-15-25-24(21)28(22)19-13-16-27(17-14-19)23(29)12-9-18-7-10-20(30-2)11-8-18/h4,6-12,15,19H,3,5,13-14,16-17H2,1-2H3/b12-9+
• InChIKey: RGKOYLQLBSFEJT-FMIVXFBMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-(4-{2-propyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one
• IUPAC Traditional name: (2E)-3-(4-methoxyphenyl)-1-(4-{2-propylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)prop-2-en-1-one
• Synonyms: 3-{1-[(2E)-3-(4-methoxyphenyl)-2-propenoyl]-4-piperidinyl}-2-propyl-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.355604
• LogD (pH = 7.4): 3.3565876
• Log P: 3.3566
• Molar Refractivity: 117.9312 cm^3
• Polarizability: 45.694134 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 3.29
• LOG S: -5.79
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3