Home > Compound List > Compound details
152542-00-2 molecular structure
click picture or here to close

3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one

ChemBase ID: 169130
Molecular Formular: C23H28FN3O3
Molecular Mass: 413.4851232
Monoisotopic Mass: 413.21146999
SMILES and InChIs

SMILES:
C1CCCn2c1nc(c(c2=O)CCN1CCC(CC1)C(=O)c1ccc(cc1O)F)C
Canonical SMILES:
Fc1ccc(c(c1)O)C(=O)C1CCN(CC1)CCc1c(C)nc2n(c1=O)CCCC2
InChI:
InChI=1S/C23H28FN3O3/c1-15-18(23(30)27-10-3-2-4-21(27)25-15)9-13-26-11-7-16(8-12-26)22(29)19-6-5-17(24)14-20(19)28/h5-6,14,16,28H,2-4,7-13H2,1H3
InChIKey:
JPJZOAXKSNJOGJ-UHFFFAOYSA-N

Cite this record

CBID:169130 http://www.chembase.cn/molecule-169130.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-4H,6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
IUPAC Traditional name
3-{2-[4-(4-fluoro-2-hydroxybenzoyl)piperidin-1-yl]ethyl}-2-methyl-6H,7H,8H,9H-pyrido[1,2-a]pyrimidin-4-one
Synonyms
3-[2-[4-((E)-(4-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
R 72111
3-[2-[4-(4-Fluoro-2-hydroxybenzoyl)-1-piperidinyl]ethyl]-6,7,8,9-tetrahydro-2-methyl-4H-pyrido[1,2-a]pyrimidin-4-one
CAS Number
152542-00-2
PubChem SID
162263262
PubChem CID
71316832

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F591875 external link Add to cart
PubChem 71316832 external link
Data Source Data ID Price
TRC
F591875 external link Add to cart Please log in.
Data Source Data ID
PubChem 71316832 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.150746  H Acceptors
H Donor LogD (pH = 5.5) 0.63773185 
LogD (pH = 7.4) 2.3799725  Log P 2.7371447 
Molar Refractivity 114.5717 cm3 Polarizability 43.009968 Å3
Polar Surface Area 73.21 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dichloromethane expand Show data source
Methanol expand Show data source
Apperance
Off-white Solid 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 - F591875 external link
Risperidone (R525000) metabolite.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Meuldermans, W. et al.; Drug Metab. Dispos. 22, 129 (1994)
  • • Mannens, G. et al.; Drug Metab. Dispos. 21, 1134 (1993)
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle