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(2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine
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ChemBase ID:
470327
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Molecular Formular:
C16H23F3N4O2
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Molecular Mass:
360.3746296
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Monoisotopic Mass:
360.17731066
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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
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Cite this record
CBID:470327 http://www.chembase.cn/molecule-470327.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(2R,6S)-2,6-dimethyl-4-{1-[3-(trifluoromethyl)-1H-pyrazole-5-carbonyl]piperidin-4-yl}morpholine
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IUPAC Traditional name
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(2R,6S)-2,6-dimethyl-4-{1-[5-(trifluoromethyl)-2H-pyrazole-3-carbonyl]piperidin-4-yl}morpholine
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Synonyms
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(2R*,6S*)-2,6-dimethyl-4-(1-{[3-(trifluoromethyl)-1H-pyrazol-5-yl]carbonyl}-4-piperidinyl)morpholine
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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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8.505616
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H Acceptors
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4
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H Donor
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1
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LogD (pH = 5.5)
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-1.065451
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LogD (pH = 7.4)
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0.6534555
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Log P
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0.9388801
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Molar Refractivity
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87.4596 cm3
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Polarizability
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32.22885 Å3
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Polar Surface Area
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61.46 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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4
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H Donor
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1
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Log P
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0.72
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LOG S
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-2.44
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Polar Surface Area
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61.46 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