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[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol

ChemBase ID: 323634
Molecular Formular: C24H28F3NO
Molecular Mass: 403.4804296
Monoisotopic Mass: 403.21229918
SMILES and InChIs

SMILES:
C(c1cc(CC2(CCN(C3Cc4c(CC3)cccc4)CC2)CO)ccc1)(F)(F)F
Canonical SMILES:
OCC1(CCN(CC1)C1CCc2c(C1)cccc2)Cc1cccc(c1)C(F)(F)F
InChI:
InChI=1S/C24H28F3NO/c25-24(26,27)21-7-3-4-18(14-21)16-23(17-29)10-12-28(13-11-23)22-9-8-19-5-1-2-6-20(19)15-22/h1-7,14,22,29H,8-13,15-17H2
InChIKey:
SYIBUPCZYUAMTA-UHFFFAOYSA-N

Cite this record

CBID:323634 http://www.chembase.cn/molecule-323634.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
IUPAC Traditional name
[1-(1,2,3,4-tetrahydronaphthalen-2-yl)-4-{[3-(trifluoromethyl)phenyl]methyl}piperidin-4-yl]methanol
Synonyms
{1-(1,2,3,4-tetrahydro-2-naphthalenyl)-4-[3-(trifluoromethyl)benzyl]-4-piperidinyl}methanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 15.094957  H Acceptors
H Donor LogD (pH = 5.5) 1.9254228 
LogD (pH = 7.4) 3.0073123  Log P 5.36041 
Molar Refractivity 110.5466 cm3 Polarizability 41.557945 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five false 
H Acceptors H Donor
Log P 5.01  LOG S -5.6 
Polar Surface Area 23.47 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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