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

• ChemBase ID: 668693
• Molecular Formular: C25H28N4O3
• Molecular Mass: 432.51482
• Monoisotopic Mass: 432.21614078
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)/C=C/c2ccc(cc2)OC)CC1)C1OCCC1
• Canonical SMILES: COc1ccc(cc1)/C=C/C(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C25H28N4O3/c1-31-20-9-6-18(7-10-20)8-11-23(30)28-15-12-19(13-16-28)29-24-21(4-2-14-26-24)27-25(29)22-5-3-17-32-22/h2,4,6-11,14,19,22H,3,5,12-13,15-17H2,1H3/b11-8+
• InChIKey: IVEWWWPKQOPSDJ-DHZHZOJOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-(4-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)-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-(oxolan-2-yl)imidazo[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-(tetrahydro-2-furanyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6550798
• LogD (pH = 7.4): 2.6551273
• Log P: 2.6551278
• Molar Refractivity: 122.443 cm^3
• Polarizability: 47.5708 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.9
• LOG S: -5.39
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 4