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878440-79-0 molecular structure
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1-benzoyl-4-(piperidin-4-yl)piperidine

ChemBase ID: 34141
Molecular Formular: C17H24N2O
Molecular Mass: 272.38526
Monoisotopic Mass: 272.1888634
SMILES and InChIs

SMILES:
N1(C(=O)c2ccccc2)CCC(C2CCNCC2)CC1
Canonical SMILES:
O=C(c1ccccc1)N1CCC(CC1)C1CCNCC1
InChI:
InChI=1S/C17H24N2O/c20-17(16-4-2-1-3-5-16)19-12-8-15(9-13-19)14-6-10-18-11-7-14/h1-5,14-15,18H,6-13H2
InChIKey:
HAKNHQBERYQVKI-UHFFFAOYSA-N

Cite this record

CBID:34141 http://www.chembase.cn/molecule-34141.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzoyl-4-(piperidin-4-yl)piperidine
IUPAC Traditional name
1-benzoyl-4-(piperidin-4-yl)piperidine
Synonyms
1-Benzoyl-4,4'-bipiperidine
CAS Number
878440-79-0
MDL Number
MFCD06618479
PubChem SID
160997448
PubChem CID
3165128

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 3165128 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2313026  LogD (pH = 7.4) -0.77445215 
Log P 2.000267  Molar Refractivity 82.0002 cm3
Polarizability 31.6518 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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