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81098-60-4 molecular structure
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4-amino-5-chloro-N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

ChemBase ID: 164785
Molecular Formular: C23H29ClFN3O4
Molecular Mass: 465.9454632
Monoisotopic Mass: 465.18306232
SMILES and InChIs

SMILES:
c1cc(ccc1OCCCN1C[C@H]([C@@H](CC1)NC(=O)c1c(cc(c(c1)Cl)N)OC)OC)F
Canonical SMILES:
CO[C@@H]1CN(CCCOc2ccc(cc2)F)CC[C@H]1NC(=O)c1cc(Cl)c(cc1OC)N
InChI:
InChI=1S/C23H29ClFN3O4/c1-30-21-13-19(26)18(24)12-17(21)23(29)27-20-8-10-28(14-22(20)31-2)9-3-11-32-16-6-4-15(25)5-7-16/h4-7,12-13,20,22H,3,8-11,14,26H2,1-2H3,(H,27,29)/t20-,22-/m1/s1
InChIKey:
DCSUBABJRXZOMT-IFMALSPDSA-N

Cite this record

CBID:164785 http://www.chembase.cn/molecule-164785.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-amino-5-chloro-N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
IUPAC Traditional name
4-amino-5-chloro-N-[(3R,4R)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
Synonyms
rel-4-Amino-5-chloro-N-[1-[(3R,4S)-3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]-2-methoxybenzamide
(+/-)-Cisapride
Acenalin
Alimix
Cipril
Coordinax
Prepulsid
Propulsid
Propulsin
R 51619
Risamal
T 1341
cis-2-Methoxy-4-amino-5-chloro-N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxy-4-piperidinyl]benzamide
Cisapride
CAS Number
81098-60-4
PubChem SID
162258920
PubChem CID
13677779

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC C496400 external link Add to cart
PubChem 13677779 external link
Data Source Data ID Price
TRC
C496400 external link Add to cart Please log in.
Data Source Data ID
PubChem 13677779 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.575678  H Acceptors
H Donor LogD (pH = 5.5) -0.1796145 
LogD (pH = 7.4) 1.5941783  Log P 2.4913588 
Molar Refractivity 122.9349 cm3 Polarizability 46.752495 Å3
Polar Surface Area 86.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
118-125°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C496400 external link
A serotonin 5-HT4 receptro agonist. Used as a Gastroprokinetic.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barone, J.A., et al.: Clin. Pharm., 6, 640 (1987)
  • • Wiseman, L.R. and Faulds, D., et al.: Drugs, 47, 116 (1994)
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PATENTS

PATENTS

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INTERNET

INTERNET

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