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

• ChemBase ID: 507105
• Molecular Formular: C23H28N4O2
• Molecular Mass: 392.49402
• Monoisotopic Mass: 392.22122616
• SMILES: n1(c(nc2c1nccc2)Cc1cc(OC)ccc1)C1CCN(C(=O)CCC)CC1
• Canonical SMILES: CCCC(=O)N1CCC(CC1)n1c(Cc2cccc(c2)OC)nc2c1nccc2
• InChI: InChI=1S/C23H28N4O2/c1-3-6-22(28)26-13-10-18(11-14-26)27-21(25-20-9-5-12-24-23(20)27)16-17-7-4-8-19(15-17)29-2/h4-5,7-9,12,15,18H,3,6,10-11,13-14,16H2,1-2H3
• InChIKey: IZNCBVYDNMEQMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-{2-[(3-methoxyphenyl)methyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• IUPAC Traditional name: 1-(4-{2-[(3-methoxyphenyl)methyl]imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)butan-1-one
• Synonyms: 3-(1-butyryl-4-piperidinyl)-2-(3-methoxybenzyl)-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.8309808
• LogD (pH = 7.4): 2.8315012
• Log P: 2.831508
• Molar Refractivity: 112.2369 cm^3
• Polarizability: 44.016464 Å^3
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 0
• Log P: 1.94
• LOG S: -4.26
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 3