1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one

• ChemBase ID: 587924
• Molecular Formular: C19H28N4O3
• Molecular Mass: 360.45062
• Monoisotopic Mass: 360.21614078
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)O)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)O)nc2c1nccc2)C
• InChI: InChI=1S/C19H28N4O3/c1-14(13-26-2)23-17(21-16-5-4-10-20-19(16)23)6-3-7-18(25)22-11-8-15(24)9-12-22/h4-5,10,14-15,24H,3,6-9,11-13H2,1-2H3
• InChIKey: QHBBQJHNEWRSQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)-3H-imidazo[4,5-b]pyridin-2-yl]butan-1-one
• IUPAC Traditional name: 1-(4-hydroxypiperidin-1-yl)-4-[3-(1-methoxypropan-2-yl)imidazo[4,5-b]pyridin-2-yl]butan-1-one
• Synonyms: 1-{4-[3-(2-methoxy-1-methylethyl)-3H-imidazo[4,5-b]pyridin-2-yl]butanoyl}piperidin-4-ol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.177588
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3533211
• LogD (pH = 7.4): 0.35353178
• Log P: 0.35353446
• Molar Refractivity: 98.3981 cm^3
• Polarizability: 38.751446 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.5
• LOG S: -2.62
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 7