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N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide

ChemBase ID: 340284
Molecular Formular: C21H27ClN4O2
Molecular Mass: 402.91768
Monoisotopic Mass: 402.1822538
SMILES and InChIs

SMILES:
c1(N2CC(CCC(=O)Nc3cc(ccc3OC)Cl)CCC2)nc(cnc1C)C
Canonical SMILES:
COc1ccc(cc1NC(=O)CCC1CCCN(C1)c1nc(C)cnc1C)Cl
InChI:
InChI=1S/C21H27ClN4O2/c1-14-12-23-15(2)21(24-14)26-10-4-5-16(13-26)6-9-20(27)25-18-11-17(22)7-8-19(18)28-3/h7-8,11-12,16H,4-6,9-10,13H2,1-3H3,(H,25,27)
InChIKey:
XIZBZXRANPVIHC-UHFFFAOYSA-N

Cite this record

CBID:340284 http://www.chembase.cn/molecule-340284.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
IUPAC Traditional name
N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethylpyrazin-2-yl)piperidin-3-yl]propanamide
Synonyms
N-(5-chloro-2-methoxyphenyl)-3-[1-(3,6-dimethyl-2-pyrazinyl)-3-piperidinyl]propanamide

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)
Acid pKa 12.302462  H Acceptors
H Donor LogD (pH = 5.5) 3.1674612 
LogD (pH = 7.4) 3.1680398  Log P 3.1680524 
Molar Refractivity 112.6956 cm3 Polarizability 42.39554 Å3
Polar Surface Area 67.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.17  LOG S -6.74 
Polar Surface Area 67.35 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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