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55485-20-6 molecular structure
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N-{3-[4-(2,5-dichlorophenyl)piperazin-1-yl]propyl}acetamide

ChemBase ID: 125584
Molecular Formular: C15H21Cl2N3O
Molecular Mass: 330.25274
Monoisotopic Mass: 329.10616767
SMILES and InChIs

SMILES:
CC(=O)NCCCN1CCN(CC1)c1c(ccc(c1)Cl)Cl
Canonical SMILES:
CC(=O)NCCCN1CCN(CC1)c1cc(Cl)ccc1Cl
InChI:
InChI=1S/C15H21Cl2N3O/c1-12(21)18-5-2-6-19-7-9-20(10-8-19)15-11-13(16)3-4-14(15)17/h3-4,11H,2,5-10H2,1H3,(H,18,21)
InChIKey:
SGYVNBUUTWSSJC-UHFFFAOYSA-N

Cite this record

CBID:125584 http://www.chembase.cn/molecule-125584.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{3-[4-(2,5-dichlorophenyl)piperazin-1-yl]propyl}acetamide
IUPAC Traditional name
acaprazine
Synonyms
Acaprazine
CAS Number
55485-20-6
PubChem SID
162219934
PubChem CID
176864
Chemspider ID
154038
Unique Ingredient Identifier
F2S6Z4SB8T
Wikipedia Title
Acaprazine

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.291495  H Acceptors
H Donor LogD (pH = 5.5) 0.70178807 
LogD (pH = 7.4) 2.0706506  Log P 2.218321 
Molar Refractivity 88.4053 cm3 Polarizability 33.80807 Å3
Polar Surface Area 35.58 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
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Legal Status
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DETAILS

DETAILS

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REFERENCES

REFERENCES

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PATENTS

PATENTS

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