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87539-19-3 molecular structure
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8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride

ChemBase ID: 132903
Molecular Formular: C24H29ClFN3O2
Molecular Mass: 445.9573632
Monoisotopic Mass: 445.19323308
SMILES and InChIs

SMILES:
CN1CN(C2(C1=O)CCN(CC2)CCCC(=O)c1ccc(cc1)F)c1ccccc1.Cl
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CN(C2=O)C)c1ccccc1.Cl
InChI:
InChI=1S/C24H28FN3O2.ClH/c1-26-18-28(21-6-3-2-4-7-21)24(23(26)30)13-16-27(17-14-24)15-5-8-22(29)19-9-11-20(25)12-10-19;/h2-4,6-7,9-12H,5,8,13-18H2,1H3;1H
InChIKey:
OGOQOKYYPNFSOL-UHFFFAOYSA-N

Cite this record

CBID:132903 http://www.chembase.cn/molecule-132903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
8-[4-(4-fluorophenyl)-4-oxobutyl]-3-methyl-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one hydrochloride
IUPAC Traditional name
N-methylspiperone hydrochloride
Synonyms
N-Methylspiperone hydrochloride
N-Methyl-8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro-[4.5]decan-4-one hydrochloride
CAS Number
87539-19-3
MDL Number
MFCD00083200
PubChem SID
24899471
162227180
PubChem CID
199122

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
S128 external link Add to cart Please log in.
Data Source Data ID
PubChem 199122 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 16.396536  H Acceptors
H Donor LogD (pH = 5.5) 0.6196741 
LogD (pH = 7.4) 2.3933265  Log P 3.2938101 
Molar Refractivity 116.0907 cm3 Polarizability 44.143448 Å3
Polar Surface Area 43.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Bioassay(PubChem)
Solubility
0.1 M HCl: soluble expand Show data source
ethanol: soluble expand Show data source
Apperance
light yellow solid expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - S128 external link
Application
Reference standard.
Biochem/physiol Actions
D2 dopamine receptor antagonist.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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