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N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-cyclohexylpropanamide

ChemBase ID: 510142
Molecular Formular: C21H32N4O2
Molecular Mass: 372.50438
Monoisotopic Mass: 372.25252628
SMILES and InChIs

SMILES:
c1(N2CCN(C(=O)C)CC2)c(CNC(=O)CCC2CCCCC2)cccn1
Canonical SMILES:
O=C(CCC1CCCCC1)NCc1cccnc1N1CCN(CC1)C(=O)C
InChI:
InChI=1S/C21H32N4O2/c1-17(26)24-12-14-25(15-13-24)21-19(8-5-11-22-21)16-23-20(27)10-9-18-6-3-2-4-7-18/h5,8,11,18H,2-4,6-7,9-10,12-16H2,1H3,(H,23,27)
InChIKey:
BPJBMTJATVNFMI-UHFFFAOYSA-N

Cite this record

CBID:510142 http://www.chembase.cn/molecule-510142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-cyclohexylpropanamide
IUPAC Traditional name
N-{[2-(4-acetylpiperazin-1-yl)pyridin-3-yl]methyl}-3-cyclohexylpropanamide
Synonyms
N-{[2-(4-acetyl-1-piperazinyl)-3-pyridinyl]methyl}-3-cyclohexylpropanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40479555 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 15.621835  H Acceptors
H Donor LogD (pH = 5.5) 1.5435895 
LogD (pH = 7.4) 2.2003582  Log P 2.223376 
Molar Refractivity 107.26 cm3 Polarizability 40.992184 Å3
Polar Surface Area 65.54 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.17  LOG S -3.83 
Polar Surface Area 65.54 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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