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61380-40-3 molecular structure
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methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate

ChemBase ID: 128104
Molecular Formular: C25H32N2O3
Molecular Mass: 408.53318
Monoisotopic Mass: 408.24129289
SMILES and InChIs

SMILES:
O=C(OC)[C@]1(N(c2ccccc2)C(=O)CC)CCN(CCc2ccccc2)C[C@H]1C
Canonical SMILES:
CCC(=O)N([C@]1(CCN(C[C@H]1C)CCc1ccccc1)C(=O)OC)c1ccccc1
InChI:
InChI=1S/C25H32N2O3/c1-4-23(28)27(22-13-9-6-10-14-22)25(24(29)30-3)16-18-26(19-20(25)2)17-15-21-11-7-5-8-12-21/h5-14,20H,4,15-19H2,1-3H3/t20-,25+/m1/s1
InChIKey:
IMYHGORQCPYVBZ-NLFFAJNJSA-N

Cite this record

CBID:128104 http://www.chembase.cn/molecule-128104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl (3R,4S)-3-methyl-1-(2-phenylethyl)-4-(N-phenylpropanamido)piperidine-4-carboxylate
IUPAC Traditional name
lofentanil
Synonyms
Lofentanil
methyl (3''S'',4''R'')-1-(2-cyclohexylethyl)-4 -(cyclohexyl-propanoylamino)-3-methylpiperidine-4-carboxylate
Lofentanil
CAS Number
61380-40-3
PubChem SID
162222418
PubChem CID
10070040
CHEMBL
28198
Chemspider ID
8245580
Unique Ingredient Identifier
7H7YQ564XV
Wikipedia Title
Lofentanil

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.3782328  LogD (pH = 7.4) 3.1458476 
Log P 4.146847  Molar Refractivity 118.7924 cm3
Polarizability 46.549965 Å3 Polar Surface Area 49.85 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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