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MFCD17167247 molecular structure
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N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride

ChemBase ID: 270304
Molecular Formular: C14H23Cl3N4
Molecular Mass: 353.71822
Monoisotopic Mass: 352.0988298
SMILES and InChIs

SMILES:
c1(nc2c([nH]1)cccc2)CN(C1CCNCC1)C.Cl.Cl.Cl
Canonical SMILES:
CN(C1CCNCC1)Cc1nc2c([nH]1)cccc2.Cl.Cl.Cl
InChI:
InChI=1S/C14H20N4.3ClH/c1-18(11-6-8-15-9-7-11)10-14-16-12-4-2-3-5-13(12)17-14;;;/h2-5,11,15H,6-10H2,1H3,(H,16,17);3*1H
InChIKey:
QGSOTZCTTVGKIT-UHFFFAOYSA-N

Cite this record

CBID:270304 http://www.chembase.cn/molecule-270304.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride
IUPAC Traditional name
N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride
Synonyms
N-(1H-1,3-benzodiazol-2-ylmethyl)-N-methylpiperidin-4-amine trihydrochloride
MDL Number
MFCD17167247
PubChem SID
164326214
PubChem CID
50988347

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-69114 external link Add to cart Please log in.
Data Source Data ID
PubChem 50988347 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.504504  H Acceptors
H Donor LogD (pH = 5.5) -3.3666172 
LogD (pH = 7.4) -1.8293979  Log P 0.74199855 
Molar Refractivity 72.9946 cm3 Polarizability 29.915174 Å3
Polar Surface Area 43.95 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
1.011 expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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