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2-ethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine

ChemBase ID: 320379
Molecular Formular: C22H33N3O2S
Molecular Mass: 403.58132
Monoisotopic Mass: 403.22934831
SMILES and InChIs

SMILES:
c1(S(=O)(=O)C(C)C)n(c(cn1)CN1C(CC)CCCC1)CCc1ccccc1
Canonical SMILES:
CCC1CCCCN1Cc1cnc(n1CCc1ccccc1)S(=O)(=O)C(C)C
InChI:
InChI=1S/C22H33N3O2S/c1-4-20-12-8-9-14-24(20)17-21-16-23-22(28(26,27)18(2)3)25(21)15-13-19-10-6-5-7-11-19/h5-7,10-11,16,18,20H,4,8-9,12-15,17H2,1-3H3
InChIKey:
CJSQAPQDPHXMHW-UHFFFAOYSA-N

Cite this record

CBID:320379 http://www.chembase.cn/molecule-320379.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-ethyl-1-{[1-(2-phenylethyl)-2-(propane-2-sulfonyl)-1H-imidazol-5-yl]methyl}piperidine
IUPAC Traditional name
2-ethyl-1-{[3-(2-phenylethyl)-2-(propane-2-sulfonyl)imidazol-4-yl]methyl}piperidine
Synonyms
2-ethyl-1-{[2-(isopropylsulfonyl)-1-(2-phenylethyl)-1H-imidazol-5-yl]methyl}piperidine

DATA SOURCES

DATA SOURCES

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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 3.610358  LogD (pH = 7.4) 4.321192 
Log P 4.3447676  Molar Refractivity 115.2604 cm3
Polarizability 45.46916 Å3 Polar Surface Area 55.2 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.75  LOG S -3.06 
Polar Surface Area 55.2 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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