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

• ChemBase ID: 392985
• Molecular Formular: C26H32N4O2
• Molecular Mass: 432.55788
• Monoisotopic Mass: 432.25252628
• SMILES: c1(n(c2c(n1)cccn2)C1CCN(CC1)Cc1ccc(C(=O)OC)cc1)C1CCCCC1
• Canonical SMILES: COC(=O)c1ccc(cc1)CN1CCC(CC1)n1c(nc2c1nccc2)C1CCCCC1
• InChI: InChI=1S/C26H32N4O2/c1-32-26(31)21-11-9-19(10-12-21)18-29-16-13-22(14-17-29)30-24(20-6-3-2-4-7-20)28-23-8-5-15-27-25(23)30/h5,8-12,15,20,22H,2-4,6-7,13-14,16-18H2,1H3
• InChIKey: RKUUEVVCAVRCEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-[(4-{2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]benzoate
• IUPAC Traditional name: methyl 4-[(4-{2-cyclohexylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)methyl]benzoate
• Synonyms: methyl 4-{[4-(2-cyclohexyl-3H-imidazo[4,5-b]pyridin-3-yl)-1-piperidinyl]methyl}benzoate

CALCULATED PROPERTIES

JChem

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.7077454
• LogD (pH = 7.4): 3.4500268
• Log P: 4.624293
• Molar Refractivity: 125.3928 cm^3
• Polarizability: 49.113678 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: 6
• H Donor: 0
• Log P: 4.67
• LOG S: -5.96
• Polar Surface Area: 60.25 Å^2
• Rotatable Bonds: 5