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93801-18-4 molecular structure
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3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

ChemBase ID: 160376
Molecular Formular: C31H35FN4O2
Molecular Mass: 514.6336032
Monoisotopic Mass: 514.2744046
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)N(CN2c1ccccc1)CCc1ccc(cc1)N)F
Canonical SMILES:
Nc1ccc(cc1)CCN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1
InChI:
InChI=1S/C31H35FN4O2/c32-26-12-10-25(11-13-26)29(37)7-4-19-34-21-17-31(18-22-34)30(38)35(20-16-24-8-14-27(33)15-9-24)23-36(31)28-5-2-1-3-6-28/h1-3,5-6,8-15H,4,7,16-23,33H2
InChIKey:
OFOJSVPHSJPGKK-UHFFFAOYSA-N

Cite this record

CBID:160376 http://www.chembase.cn/molecule-160376.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
IUPAC Traditional name
3-[2-(4-aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
Synonyms
N-(p-Aminophenethyl)spiroperidol
3-[2-(4-Aminophenyl)ethyl]-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one
N-(p-Aminophenethyl)spiperone
CAS Number
93801-18-4
PubChem SID
162254511
PubChem CID
125085

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC A618915 external link Add to cart
PubChem 125085 external link
Data Source Data ID Price
TRC
A618915 external link Add to cart Please log in.
Data Source Data ID
PubChem 125085 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.396536  H Acceptors
H Donor LogD (pH = 5.5) 1.7813073 
LogD (pH = 7.4) 3.5772452  Log P 4.4780183 
Molar Refractivity 150.1587 cm3 Polarizability 56.715633 Å3
Polar Surface Area 69.88 Å2 Rotatable Bonds
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Acetone expand Show data source
Chloroform expand Show data source
Dichloromethane expand Show data source
DMSO expand Show data source
Apperance
Pale Yellow Solid expand Show data source
Melting Point
106-108°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 - A618915 external link
Analogue of Spiperone.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Chivers, J., et al.: Br. J. Pharmacol., 90, 467 (1987)
  • • Lever, J.R., et al.: Life Sci., 46, 1967 (1987)
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PATENTS

PATENTS

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INTERNET

INTERNET

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