1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine

• ChemBase ID: 831012
• Molecular Formular: C28H29ClN4O3
• Molecular Mass: 505.00786
• Monoisotopic Mass: 504.19281849
• SMILES: n1(c(nc2c1nccc2)CCc1ccc(cc1)OC)C1CCN(Cc2c(cc3c(c2)OCO3)Cl)CC1
• Canonical SMILES: COc1ccc(cc1)CCc1nc2c(n1C1CCN(CC1)Cc1cc3OCOc3cc1Cl)nccc2
• InChI: InChI=1S/C28H29ClN4O3/c1-34-22-7-4-19(5-8-22)6-9-27-31-24-3-2-12-30-28(24)33(27)21-10-13-32(14-11-21)17-20-15-25-26(16-23(20)29)36-18-35-25/h2-5,7-8,12,15-16,21H,6,9-11,13-14,17-18H2,1H3
• InChIKey: MDGJZONSJJESCJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridin-3-yl}piperidine
• IUPAC Traditional name: 1-[(6-chloro-2H-1,3-benzodioxol-5-yl)methyl]-4-{2-[2-(4-methoxyphenyl)ethyl]imidazo[4,5-b]pyridin-3-yl}piperidine
• Synonyms: 3-{1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-[2-(4-methoxyphenyl)ethyl]-3H-imidazo[4,5-b]pyridine

CALCULATED PROPERTIES

JChem

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.7672653
• LogD (pH = 7.4): 4.442739
• Log P: 4.8558292
• Molar Refractivity: 138.5231 cm^3
• Polarizability: 54.41474 Å^3
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 7
• H Donor: 0
• Log P: 4.82
• LOG S: -5.31
• Polar Surface Area: 61.64 Å^2
• Rotatable Bonds: 6