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2-(4-{[(3-cyano-4-ethoxyphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide

ChemBase ID: 370052
Molecular Formular: C20H27N5O3
Molecular Mass: 385.46008
Monoisotopic Mass: 385.21138975
SMILES and InChIs

SMILES:
C(=O)(Nc1cc(C#N)c(cc1)OCC)NC1CCN(CC(=O)NC2CC2)CC1
Canonical SMILES:
CCOc1ccc(cc1C#N)NC(=O)NC1CCN(CC1)CC(=O)NC1CC1
InChI:
InChI=1S/C20H27N5O3/c1-2-28-18-6-5-17(11-14(18)12-21)24-20(27)23-16-7-9-25(10-8-16)13-19(26)22-15-3-4-15/h5-6,11,15-16H,2-4,7-10,13H2,1H3,(H,22,26)(H2,23,24,27)
InChIKey:
SPQAKDONUFGYFJ-UHFFFAOYSA-N

Cite this record

CBID:370052 http://www.chembase.cn/molecule-370052.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[(3-cyano-4-ethoxyphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
IUPAC Traditional name
2-(4-{[(3-cyano-4-ethoxyphenyl)carbamoyl]amino}piperidin-1-yl)-N-cyclopropylacetamide
Synonyms
2-[4-({[(3-cyano-4-ethoxyphenyl)amino]carbonyl}amino)piperidin-1-yl]-N-cyclopropylacetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18212920 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 13.783157  H Acceptors
H Donor LogD (pH = 5.5) -1.1168381 
LogD (pH = 7.4) 0.34719452  Log P 0.543407 
Molar Refractivity 106.8936 cm3 Polarizability 40.41281 Å3
Polar Surface Area 106.49 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.03  LOG S -4.01 
Polar Surface Area 106.49 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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