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179474-81-8 molecular structure
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4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide

ChemBase ID: 312689
Molecular Formular: C18H26ClN3O3
Molecular Mass: 367.87034
Monoisotopic Mass: 367.16626939
SMILES and InChIs

SMILES:
c1(c2c(c(c(c1)Cl)N)CCO2)C(=O)NC1CCN(CC1)CCCOC
Canonical SMILES:
COCCCN1CCC(CC1)NC(=O)c1cc(Cl)c(c2c1OCC2)N
InChI:
InChI=1S/C18H26ClN3O3/c1-24-9-2-6-22-7-3-12(4-8-22)21-18(23)14-11-15(19)16(20)13-5-10-25-17(13)14/h11-12H,2-10,20H2,1H3,(H,21,23)
InChIKey:
ZPMNHBXQOOVQJL-UHFFFAOYSA-N

Cite this record

CBID:312689 http://www.chembase.cn/molecule-312689.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-chloro-N-[1-(3-methoxypropyl)piperidin-4-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
IUPAC Traditional name
prucalopride
Synonyms
Prucalopride
CAS Number
179474-81-8

DATA SOURCES

DATA SOURCES

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Data Source Data ID
Selleck Chemicals S2875 external link Add to cart
Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.644509  H Acceptors
H Donor LogD (pH = 5.5) -2.4449213 
LogD (pH = 7.4) -0.8412195  Log P 0.7446885 
Molar Refractivity 100.6711 cm3 Polarizability 37.82579 Å3
Polar Surface Area 76.82 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Target
5-HT Receptor expand Show data source
Salt Data
Free Base expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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