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1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one

ChemBase ID: 340325
Molecular Formular: C25H32N4O4
Molecular Mass: 452.54598
Monoisotopic Mass: 452.24235552
SMILES and InChIs

SMILES:
n1(c(nc2c1nccc2)C(C)C)C1CCN(C(=O)Cc2cc(c(c(c2)OC)OC)OC)CC1
Canonical SMILES:
COc1cc(CC(=O)N2CCC(CC2)n2c(nc3c2nccc3)C(C)C)cc(c1OC)OC
InChI:
InChI=1S/C25H32N4O4/c1-16(2)24-27-19-7-6-10-26-25(19)29(24)18-8-11-28(12-9-18)22(30)15-17-13-20(31-3)23(33-5)21(14-17)32-4/h6-7,10,13-14,16,18H,8-9,11-12,15H2,1-5H3
InChIKey:
ZOHVUAXVDKTVQF-UHFFFAOYSA-N

Cite this record

CBID:340325 http://www.chembase.cn/molecule-340325.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{4-[2-(propan-2-yl)-3H-imidazo[4,5-b]pyridin-3-yl]piperidin-1-yl}-2-(3,4,5-trimethoxyphenyl)ethan-1-one
IUPAC Traditional name
1-(4-{2-isopropylimidazo[4,5-b]pyridin-3-yl}piperidin-1-yl)-2-(3,4,5-trimethoxyphenyl)ethanone
Synonyms
2-isopropyl-3-{1-[(3,4,5-trimethoxyphenyl)acetyl]-4-piperidinyl}-3H-imidazo[4,5-b]pyridine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 2.6137757  LogD (pH = 7.4) 2.6145728 
Log P 2.614583  Molar Refractivity 125.1368 cm3
Polarizability 49.057014 Å3 Polar Surface Area 78.71 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.38  LOG S -4.96 
Polar Surface Area 78.71 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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