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MFCD06800383 molecular structure
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tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate

ChemBase ID: 15765
Molecular Formular: C16H31N3O2
Molecular Mass: 297.43624
Monoisotopic Mass: 297.24162725
SMILES and InChIs

SMILES:
N1(CC(CCC1)CNC(=O)OC(C)(C)C)C1CCNCC1
Canonical SMILES:
O=C(OC(C)(C)C)NCC1CCCN(C1)C1CCNCC1
InChI:
InChI=1S/C16H31N3O2/c1-16(2,3)21-15(20)18-11-13-5-4-10-19(12-13)14-6-8-17-9-7-14/h13-14,17H,4-12H2,1-3H3,(H,18,20)
InChIKey:
DUNDIGFYPOUEEK-UHFFFAOYSA-N

Cite this record

CBID:15765 http://www.chembase.cn/molecule-15765.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate
IUPAC Traditional name
tert-butyl N-{[1-(piperidin-4-yl)piperidin-3-yl]methyl}carbamate
Synonyms
tert-Butyl (1,4'-bipiperidin-3-ylmethyl)-carbamate
4-(3-Methylaminopiperidin-1-yl, 3-BOC protected)piperidine
MDL Number
MFCD06800383
PubChem SID
160979072
PubChem CID
23004740

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 23004740 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.87165  H Acceptors
H Donor LogD (pH = 5.5) -4.517246 
LogD (pH = 7.4) -2.312222  Log P 1.0393603 
Molar Refractivity 85.1185 cm3 Polarizability 33.694153 Å3
Polar Surface Area 53.6 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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