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3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide

ChemBase ID: 340180
Molecular Formular: C22H25N3O
Molecular Mass: 347.4534
Monoisotopic Mass: 347.19976244
SMILES and InChIs

SMILES:
C(#Cc1ccccc1)c1c(CN2CCN(CCC(=O)N)CC2)cccc1
Canonical SMILES:
NC(=O)CCN1CCN(CC1)Cc1ccccc1C#Cc1ccccc1
InChI:
InChI=1S/C22H25N3O/c23-22(26)12-13-24-14-16-25(17-15-24)18-21-9-5-4-8-20(21)11-10-19-6-2-1-3-7-19/h1-9H,12-18H2,(H2,23,26)
InChIKey:
WHZKVMQDLVGBIZ-UHFFFAOYSA-N

Cite this record

CBID:340180 http://www.chembase.cn/molecule-340180.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide
IUPAC Traditional name
3-(4-{[2-(2-phenylethynyl)phenyl]methyl}piperazin-1-yl)propanamide
Synonyms
3-{4-[2-(phenylethynyl)benzyl]piperazin-1-yl}propanamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.3449  H Acceptors
H Donor LogD (pH = 5.5) -0.013180134 
LogD (pH = 7.4) 1.7508966  Log P 2.790885 
Molar Refractivity 101.0936 cm3 Polarizability 40.78362 Å3
Polar Surface Area 49.57 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.87  LOG S -3.33 
Polar Surface Area 49.57 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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