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2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

ChemBase ID: 322285
Molecular Formular: C25H33N3O3
Molecular Mass: 423.54782
Monoisotopic Mass: 423.25219193
SMILES and InChIs

SMILES:
c1(C(=O)C2CN(C3CCN(CC3)Cc3ncccc3)CCC2)c(cc(cc1)OC)OC
Canonical SMILES:
COc1cc(OC)ccc1C(=O)C1CCCN(C1)C1CCN(CC1)Cc1ccccn1
InChI:
InChI=1S/C25H33N3O3/c1-30-22-8-9-23(24(16-22)31-2)25(29)19-6-5-13-28(17-19)21-10-14-27(15-11-21)18-20-7-3-4-12-26-20/h3-4,7-9,12,16,19,21H,5-6,10-11,13-15,17-18H2,1-2H3
InChIKey:
FRYSEKCYGABFJU-UHFFFAOYSA-N

Cite this record

CBID:322285 http://www.chembase.cn/molecule-322285.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
IUPAC Traditional name
2-({4-[3-(2,4-dimethoxybenzoyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
Synonyms
(2,4-dimethoxyphenyl)[1'-(2-pyridinylmethyl)-1,4'-bipiperidin-3-yl]methanone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11268801 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.209345  H Acceptors
H Donor LogD (pH = 5.5) -0.7669532 
LogD (pH = 7.4) 1.0903301  Log P 2.473163 
Molar Refractivity 122.3441 cm3 Polarizability 47.80636 Å3
Polar Surface Area 54.9 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.77  LOG S -2.06 
Polar Surface Area 54.9 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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