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4-(1-methyl-1H-imidazol-2-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine

ChemBase ID: 321991
Molecular Formular: C16H18F3N3
Molecular Mass: 309.3294296
Monoisotopic Mass: 309.14528225
SMILES and InChIs

SMILES:
c1(c(c(ccc1F)F)F)CN1CCC(c2n(ccn2)C)CC1
Canonical SMILES:
Fc1ccc(c(c1CN1CCC(CC1)c1nccn1C)F)F
InChI:
InChI=1S/C16H18F3N3/c1-21-9-6-20-16(21)11-4-7-22(8-5-11)10-12-13(17)2-3-14(18)15(12)19/h2-3,6,9,11H,4-5,7-8,10H2,1H3
InChIKey:
GPQDWKNERQYRQN-UHFFFAOYSA-N

Cite this record

CBID:321991 http://www.chembase.cn/molecule-321991.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(1-methyl-1H-imidazol-2-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
IUPAC Traditional name
4-(1-methylimidazol-2-yl)-1-[(2,3,6-trifluorophenyl)methyl]piperidine
Synonyms
4-(1-methyl-1H-imidazol-2-yl)-1-(2,3,6-trifluorobenzyl)piperidine

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
ChemBridge 11226096 external link Add to cart
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) 0.6580158  LogD (pH = 7.4) 2.6076877 
Log P 2.8407214  Molar Refractivity 79.3383 cm3
Polarizability 29.342506 Å3 Polar Surface Area 21.06 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.07  LOG S -2.22 
Polar Surface Area 21.06 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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