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886363-00-4 molecular structure
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benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate

ChemBase ID: 813422
Molecular Formular: C18H27N3O2
Molecular Mass: 317.42588
Monoisotopic Mass: 317.21032712
SMILES and InChIs

SMILES:
C1C(N(CCN1C(=O)OCc1ccccc1)C)CN1CCCC1
Canonical SMILES:
CN1CCN(CC1CN1CCCC1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C18H27N3O2/c1-19-11-12-21(14-17(19)13-20-9-5-6-10-20)18(22)23-15-16-7-3-2-4-8-16/h2-4,7-8,17H,5-6,9-15H2,1H3
InChIKey:
CJZXOTZBKJCQRM-UHFFFAOYSA-N

Cite this record

CBID:813422 http://www.chembase.cn/molecule-813422.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-methyl-3-[(pyrrolidin-1-yl)methyl]piperazine-1-carboxylate
IUPAC Traditional name
benzyl 4-methyl-3-(pyrrolidin-1-ylmethyl)piperazine-1-carboxylate
Synonyms
4-METHYL-3-PYRROLIDIN-1-YLMETHYL-PIPERAZINE-1-CARBOXYLIC ACID BENZYL ESTER
CAS Number
886363-00-4

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O34944 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O34944 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.2021738  LogD (pH = 7.4) 0.3077114 
Log P 2.0921566  Molar Refractivity 91.7759 cm3
Polarizability 35.918854 Å3 Polar Surface Area 36.02 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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