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(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
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ChemBase ID:
360041
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Molecular Formular:
C14H19F3N2O
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Molecular Mass:
288.3086696
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Monoisotopic Mass:
288.1449479
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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
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Cite this record
CBID:360041 http://www.chembase.cn/molecule-360041.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
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IUPAC Traditional name
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(3R,4S)-3,4-dimethyl-1-{[6-(trifluoromethyl)pyridin-3-yl]methyl}piperidin-4-ol
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Synonyms
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(3R*,4S*)-3,4-dimethyl-1-{[6-(trifluoromethyl)-3-pyridinyl]methyl}-4-piperidinol
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DATA SOURCES
DATA SOURCES
All Sources Commercial Sources Non-commercial Sources
CALCULATED PROPERTIES
CALCULATED PROPERTIES
JChem
供应商提供(Chembridge)
Acid pKa
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14.718038
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H Acceptors
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3
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H Donor
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1
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LogD (pH = 5.5)
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-0.6789431
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LogD (pH = 7.4)
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1.092825
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Log P
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2.0386288
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Molar Refractivity
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70.8244 cm3
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Polarizability
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26.65501 Å3
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Polar Surface Area
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36.36 Å2
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Rotatable Bonds
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3
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Lipinski's Rule of Five
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true
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H Acceptors
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3
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H Donor
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1
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Log P
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1.42
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LOG S
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-1.51
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Polar Surface Area
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36.36 Å2
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Rotatable Bonds
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3
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent