CAS 749-02-0|R 5147, Spiroperidol|4-Phenyl-8-[3-(4-fluorobenzoyl)propyl]-1-oxo-2,4,8-triazaspiro[4,5]decane|8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one|Spiropitan|8-...

General Information

Structure

Molecular Formula

C₂₃H₂₆FN₃O₂

Molecular Mass

395.4698432

Exact Mass

395.20090531

Charge

InChI

InChI=1S/C23H26FN3O2/c24-19-10-8-18(9-11-19)21(28)7-4-14-26-15-12-23(13-16-26)22(29)25-17-27(23)20-5-2-1-3-6-20/h1-3,5-6,8-11H,4,7,12-17H2,(H,25,29)

InChIKey

DKGZKTPJOSAWFA-UHFFFAOYSA-N

Canonic Smiles

Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)C(=O)NCN2c1ccccc1

Isomeric Smiles

Fc1ccc(cc1)C(=O)CCCN1CCC2(CC1)N(CNC2=O)c1ccccc1

Calculated Properties

JChem

Acid pKa

11.826513

H Acceptors

H Donor

LogD (pH = 5.5)

0.36356434

LogD (pH = 7.4)

2.1359234

Log P

3.070134

Molar Refractivity

111.194

Polarizability

42.304146

Polar Surface Area

52.65

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Commercial Catalog

Academic Data

Data Source

Names and Identifiers

Synonyms

R 5147, Spiroperidol4-Phenyl-8-[3-(4-fluorobenzoyl)propyl]-1-oxo-2,4,8-triazaspiro[4,5]decaneSpiropitan8-[3-(p-Fluorobenzoyl)propyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-oneSPIPERONE8-[4-(4-Fluprophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4,5]decan-4-oneSpiroperidoneSpiroperidol

IUPAC name

8-[4-(4-fluorophenyl)-4-oxobutyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

IUPAC Traditional name

spiperone

Names and Identifiers

Registration numbers

CAS Number

749-02-0

EC Number

212-024-0

KEGG ID

D01051