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983-42-6 molecular structure
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1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one

ChemBase ID: 130414
Molecular Formular: C22H24FN3O2
Molecular Mass: 381.4432632
Monoisotopic Mass: 381.18525524
SMILES and InChIs

SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(n2c3ccccc3[nH]c2=O)CC1
Canonical SMILES:
Fc1ccc(cc1)C(=O)CCCN1CCC(CC1)n1c(=O)[nH]c2c1cccc2
InChI:
InChI=1S/C22H24FN3O2/c23-17-9-7-16(8-10-17)21(27)6-3-13-25-14-11-18(12-15-25)26-20-5-2-1-4-19(20)24-22(26)28/h1-2,4-5,7-10,18H,3,6,11-15H2,(H,24,28)
InChIKey:
FEBOTPHFXYHVPL-UHFFFAOYSA-N

Cite this record

CBID:130414 http://www.chembase.cn/molecule-130414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl}-2,3-dihydro-1H-1,3-benzodiazol-2-one
IUPAC Traditional name
concilium
Synonyms
Benperidol
3-(1-(4-(4-fluorophenyl)-4-oxobutyl)piperidin-4-yl)-1h-benzimidazol-2-one
CAS Number
983-42-6
2062-84-2
PubChem SID
162224693
PubChem CID
16363
ATC CODE
N05AD07
CHEMBL
297302
Chemspider ID
15521
Unique Ingredient Identifier
97O6X78C53
Wikipedia Title
Benperidol

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
A&J Pharmtech
AJA-O11530 external link Add to cart Please log in.

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Donor LogD (pH = 5.5) 1.2723298 
LogD (pH = 7.4) 2.841684  Log P 3.117813 
Molar Refractivity 108.1343 cm3 Polarizability 40.435703 Å3
Polar Surface Area 52.65 Å2 Rotatable Bonds
Lipinski's Rule of Five true  Acid pKa 12.898436 
H Acceptors

PROPERTIES

PROPERTIES

Pharmacology Properties Product Information Bioassay(PubChem)
Admin Routes
Oral expand Show data source
Legal Status
Rx-only (US) expand Show data source
Purity
98% expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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