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15142-87-7 molecular structure
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3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]-3-one

ChemBase ID: 798925
Molecular Formular: C13H16N2O
Molecular Mass: 216.27894
Monoisotopic Mass: 216.12626314
SMILES and InChIs

SMILES:
c1cc2c(cc1)CC(=O)NC12CCNCC1
Canonical SMILES:
O=C1Cc2ccccc2C2(N1)CCNCC2
InChI:
InChI=1S/C13H16N2O/c16-12-9-10-3-1-2-4-11(10)13(15-12)5-7-14-8-6-13/h1-4,14H,5-9H2,(H,15,16)
InChIKey:
HPLNLUQJIUYDSU-UHFFFAOYSA-N

Cite this record

CBID:798925 http://www.chembase.cn/molecule-798925.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3,4-dihydro-2H-spiro[isoquinoline-1,4'-piperidine]-3-one
IUPAC Traditional name
2,4-dihydrospiro[isoquinoline-1,4'-piperidine]-3-one
Synonyms
2H-spiro[isoquinoline-1,4'-piperidine]-3(4H)-one
CAS Number
15142-87-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O12696 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O12696 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.676014  H Acceptors
H Donor LogD (pH = 5.5) -2.8492312 
LogD (pH = 7.4) -1.900225  Log P 0.34648177 
Molar Refractivity 62.6851 cm3 Polarizability 24.489553 Å3
Polar Surface Area 41.13 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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