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(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol

ChemBase ID: 360041
Molecular Formular: C14H19F3N2O
Molecular Mass: 288.3086696
Monoisotopic Mass: 288.1449479
SMILES and InChIs

SMILES:
C(c1ncc(CN2C[C@H]([C@](CC2)(O)C)C)cc1)(F)(F)F
Canonical SMILES:
C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc(nc1)C(F)(F)F
InChI:
InChI=1S/C14H19F3N2O/c1-10-8-19(6-5-13(10,2)20)9-11-3-4-12(18-7-11)14(15,16)17/h3-4,7,10,20H,5-6,8-9H2,1-2H3/t10-,13+/m1/s1
InChIKey:
FHFZCIRVFYLKRA-MFKMUULPSA-N

Cite this record

CBID:360041 http://www.chembase.cn/molecule-360041.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
IUPAC Traditional name
(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
Synonyms
(3R*,4S*)-3,4-dimethyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinol

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 14.718038  H Acceptors
H Donor LogD (pH = 5.5) -0.6789431 
LogD (pH = 7.4) 1.092825  Log P 2.0386288 
Molar Refractivity 70.8244 cm3 Polarizability 26.65501 Å3
Polar Surface Area 36.36 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.42  LOG S -1.51 
Polar Surface Area 36.36 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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