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

• ChemBase ID: 820352
• Molecular Formular: C25H30N4O3
• Molecular Mass: 434.5307
• Monoisotopic Mass: 434.23179084
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(C(=O)CCc2c(OC)cccc2)CC1)C1OCCC1
• Canonical SMILES: COc1ccccc1CCC(=O)N1CCC(CC1)n1c(nc2c1nccc2)C1CCCO1
• InChI: InChI=1S/C25H30N4O3/c1-31-21-8-3-2-6-18(21)10-11-23(30)28-15-12-19(13-16-28)29-24-20(7-4-14-26-24)27-25(29)22-9-5-17-32-22/h2-4,6-8,14,19,22H,5,9-13,15-17H2,1H3
• InChIKey: OCDJZWVIDVAMRR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• IUPAC Traditional name: 3-(2-methoxyphenyl)-1-{4-[2-(oxolan-2-yl)imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}propan-1-one
• Synonyms: 3-{1-[3-(2-methoxyphenyl)propanoyl]-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): 2.574557
• LogD (pH = 7.4): 2.5746038
• Log P: 2.5746043
• Molar Refractivity: 121.3497 cm^3
• Polarizability: 47.740185 Å^3
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 0
• Log P: 1.08
• LOG S: -4.88
• Polar Surface Area: 69.48 Å^2
• Rotatable Bonds: 5