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726185-54-2 molecular structure
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methyl 3-(piperidin-4-yl)benzoate hydrochloride

ChemBase ID: 293301
Molecular Formular: C13H18ClNO2
Molecular Mass: 255.74052
Monoisotopic Mass: 255.1026065
SMILES and InChIs

SMILES:
O=C(OC)c1cccc(C2CCNCC2)c1.Cl
Canonical SMILES:
COC(=O)c1cccc(c1)C1CCNCC1.Cl
InChI:
InChI=1S/C13H17NO2.ClH/c1-16-13(15)12-4-2-3-11(9-12)10-5-7-14-8-6-10;/h2-4,9-10,14H,5-8H2,1H3;1H
InChIKey:
CTBDUSKBEWVQOC-UHFFFAOYSA-N

Cite this record

CBID:293301 http://www.chembase.cn/molecule-293301.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 3-(piperidin-4-yl)benzoate hydrochloride
IUPAC Traditional name
methyl 3-(piperidin-4-yl)benzoate hydrochloride
Synonyms
Methyl 3-(piperidin-4-yl)benzoate hydrochloride
CAS Number
726185-54-2
PubChem SID
180678832
PubChem CID
44607825

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD256353 Please log in.
Data Source Data ID
PubChem 44607825 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -1.1388429  LogD (pH = 7.4) -0.4611517 
Log P 2.0817876  Molar Refractivity 63.5043 cm3
Polarizability 24.672482 Å3 Polar Surface Area 38.33 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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