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2385-81-1 molecular structure
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ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate

ChemBase ID: 1263
Molecular Formular: C21H31NO4
Molecular Mass: 361.47514
Monoisotopic Mass: 361.22530848
SMILES and InChIs

SMILES:
O(C(=O)C1(CCN(CC1)CCOCC1OCCC1)c1ccccc1)CC
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)CCOCC1CCCO1)c1ccccc1
InChI:
InChI=1S/C21H31NO4/c1-2-25-20(23)21(18-7-4-3-5-8-18)10-12-22(13-11-21)14-16-24-17-19-9-6-15-26-19/h3-5,7-8,19H,2,6,9-17H2,1H3
InChIKey:
NNCOZXNZFLUYGG-UHFFFAOYSA-N

Cite this record

CBID:1263 http://www.chembase.cn/molecule-1263.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 1-[2-(oxolan-2-ylmethoxy)ethyl]-4-phenylpiperidine-4-carboxylate
IUPAC Traditional name
furethidinum
furethidine
Synonyms
Furethidine
ethyl 4-phenyl-1-(2-tetrahydrofurfuryloxyethyl)piperidine-4-carboxylate
CAS Number
2385-81-1
PubChem SID
46506907
160964723
PubChem CID
61306
Chemspider ID
55245
DrugBank ID
DB01464
Unique Ingredient Identifier
6U9XA4JOD4
Wikipedia Title
Furethidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
H Acceptors H Donor
LogD (pH = 5.5) 0.38171428  LogD (pH = 7.4) 2.1432543 
Log P 2.8274138  Molar Refractivity 101.7819 cm3
Polarizability 40.166927 Å3 Polar Surface Area 48.0 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Log P 2.86  LOG S -3.87 
Solubility (Water) 4.85e-02 g/l 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
Class A (UK) expand Show data source
Schedule I (US) expand Show data source

DETAILS

DETAILS

DrugBank DrugBank Wikipedia Wikipedia
DrugBank - DB01464 external link
Drug information: illicit; experimental

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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