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

• ChemBase ID: 701621
• Molecular Formular: C20H30N4O4
• Molecular Mass: 390.4766
• Monoisotopic Mass: 390.22670546
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)(O)CO)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)(O)CO)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O4/c1-15(13-28-2)24-17(22-16-5-4-10-21-19(16)24)6-3-7-18(26)23-11-8-20(27,14-25)9-12-23/h4-5,10,15,25,27H,3,6-9,11-14H2,1-2H3
• InChIKey: CDMCZODIVFAOHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 13.806468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.4130122
• LogD (pH = 7.4): -0.41280168
• Log P: -0.41279882
• Molar Refractivity: 104.58 cm^3
• Polarizability: 41.229244 Å^3
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 6
• H Donor: 2
• Log P: -0.11
• LOG S: -3.64
• Polar Surface Area: 100.71 Å^2
• Rotatable Bonds: 8