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1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane

ChemBase ID: 323586
Molecular Formular: C26H30F3N3O
Molecular Mass: 457.5311096
Monoisotopic Mass: 457.23409726
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(Cc1ccc(C(F)(F)F)cc1)CC2)C(=O)N1CCN(CC1)c1ccccc1
Canonical SMILES:
O=C(C1CC21CCN(CC2)Cc1ccc(cc1)C(F)(F)F)N1CCN(CC1)c1ccccc1
InChI:
InChI=1S/C26H30F3N3O/c27-26(28,29)21-8-6-20(7-9-21)19-30-12-10-25(11-13-30)18-23(25)24(33)32-16-14-31(15-17-32)22-4-2-1-3-5-22/h1-9,23H,10-19H2
InChIKey:
FJUDRWSFTQPXOR-UHFFFAOYSA-N

Cite this record

CBID:323586 http://www.chembase.cn/molecule-323586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane
IUPAC Traditional name
1-(4-phenylpiperazine-1-carbonyl)-6-{[4-(trifluoromethyl)phenyl]methyl}-6-azaspiro[2.5]octane
Synonyms
1-[(4-phenyl-1-piperazinyl)carbonyl]-6-[4-(trifluoromethyl)benzyl]-6-azaspiro[2.5]octane

DATA SOURCES

DATA SOURCES

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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) 1.401717  LogD (pH = 7.4) 3.1339085 
Log P 4.3675914  Molar Refractivity 124.342 cm3
Polarizability 46.49514 Å3 Polar Surface Area 26.79 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.17  LOG S -5.05 
Polar Surface Area 26.79 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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