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(2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine

ChemBase ID: 470327
Molecular Formular: C16H23F3N4O2
Molecular Mass: 360.3746296
Monoisotopic Mass: 360.17731066
SMILES and InChIs

SMILES:
c1(cc(n[nH]1)C(F)(F)F)C(=O)N1CCC(N2C[C@H](O[C@H](C2)C)C)CC1
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1[nH]nc(c1)C(F)(F)F
InChI:
InChI=1S/C16H23F3N4O2/c1-10-8-23(9-11(2)25-10)12-3-5-22(6-4-12)15(24)13-7-14(21-20-13)16(17,18)19/h7,10-12H,3-6,8-9H2,1-2H3,(H,20,21)/t10-,11+
InChIKey:
QQFAFVGWXVPOSQ-PHIMTYICSA-N

Cite this record

CBID:470327 http://www.chembase.cn/molecule-470327.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine
IUPAC Traditional name
(2R,6S)-2,6-dimethyl-4-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
Synonyms
(2R*,6S*)-2,6-dimethyl-4-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)morpholine

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)
Acid pKa 8.505616  H Acceptors
H Donor LogD (pH = 5.5) -1.065451 
LogD (pH = 7.4) 0.6534555  Log P 0.9388801 
Molar Refractivity 87.4596 cm3 Polarizability 32.22885 Å3
Polar Surface Area 61.46 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.72  LOG S -2.44 
Polar Surface Area 61.46 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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