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

• ChemBase ID: 404762
• Molecular Formular: C20H30N4O3
• Molecular Mass: 374.4772
• Monoisotopic Mass: 374.23179084
• SMILES: n1(c(nc2c1nccc2)CCCC(=O)N1CCC(CC1)CO)C(COC)C
• Canonical SMILES: COCC(n1c(CCCC(=O)N2CCC(CC2)CO)nc2c1nccc2)C
• InChI: InChI=1S/C20H30N4O3/c1-15(14-27-2)24-18(22-17-5-4-10-21-20(17)24)6-3-7-19(26)23-11-8-16(13-25)9-12-23/h4-5,10,15-16,25H,3,6-9,11-14H2,1-2H3
• InChIKey: LZHUPXDJNRFPRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[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-(hydroxymethyl)piperidin-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-yl)methanol

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.467148
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.81392187
• LogD (pH = 7.4): 0.8141325
• Log P: 0.8141352
• Molar Refractivity: 103.2161 cm^3
• Polarizability: 40.589832 Å^3
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 1
• Log P: 0.84
• LOG S: -3.15
• Polar Surface Area: 80.48 Å^2
• Rotatable Bonds: 8