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2147-85-5 molecular structure
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1-methyl-3-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride

ChemBase ID: 289388
Molecular Formular: C13H18ClN3O
Molecular Mass: 267.75452
Monoisotopic Mass: 267.11383989
SMILES and InChIs

SMILES:
Cl.Cn1c(=O)n(C2CCNCC2)c2c1cccc2
Canonical SMILES:
Cn1c(=O)n(c2c1cccc2)C1CCNCC1.Cl
InChI:
InChI=1S/C13H17N3O.ClH/c1-15-11-4-2-3-5-12(11)16(13(15)17)10-6-8-14-9-7-10;/h2-5,10,14H,6-9H2,1H3;1H
InChIKey:
REYXMOCQVHYUQQ-UHFFFAOYSA-N

Cite this record

CBID:289388 http://www.chembase.cn/molecule-289388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-(piperidin-4-yl)-2,3-dihydro-1H-1,3-benzodiazol-2-one hydrochloride
IUPAC Traditional name
1-methyl-3-(piperidin-4-yl)-1,3-benzodiazol-2-one hydrochloride
Synonyms
1-Methyl-3-(piperidin-4-yl)-1H-benzo[d]imidazol-2(3H)-one hydrochloride
CAS Number
2147-85-5
PubChem SID
180674919
PubChem CID
21222212

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD220183 Please log in.
Data Source Data ID
PubChem 21222212 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -2.320169  LogD (pH = 7.4) -1.4006763 
Log P 0.87916636  Molar Refractivity 66.383 cm3
Polarizability 25.603123 Å3 Polar Surface Area 35.58 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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