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86542-89-4 molecular structure
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1-(piperidine-4-carbonyl)azepane hydrochloride

ChemBase ID: 17750
Molecular Formular: C12H23ClN2O
Molecular Mass: 246.77682
Monoisotopic Mass: 246.14989105
SMILES and InChIs

SMILES:
C1(C(=O)N2CCCCCC2)CCNCC1.Cl
Canonical SMILES:
O=C(N1CCCCCC1)C1CCNCC1.Cl
InChI:
InChI=1S/C12H22N2O.ClH/c15-12(11-5-7-13-8-6-11)14-9-3-1-2-4-10-14;/h11,13H,1-10H2;1H
InChIKey:
NQSVSTDUXRGTLX-UHFFFAOYSA-N

Cite this record

CBID:17750 http://www.chembase.cn/molecule-17750.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(piperidine-4-carbonyl)azepane hydrochloride
IUPAC Traditional name
1-(piperidine-4-carbonyl)azepane hydrochloride
Synonyms
Azepan-1-yl-piperidin-4-yl-methanone hydrochloride
1-(piperidin-4-ylcarbonyl)azepane hydrochloride
CAS Number
86542-89-4
MDL Number
MFCD08445290
PubChem SID
160981057
PubChem CID
16336009

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16336009 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.4104002  LogD (pH = 7.4) -1.8259591 
Log P 0.8155765  Molar Refractivity 61.4339 cm3
Polarizability 24.10781 Å3 Polar Surface Area 32.34 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
289 - 291°C expand Show data source
Hydrophobicity(logP)
0.152 expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source
Salt Data
HCl expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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