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(3R,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
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ChemBase ID:
340873
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Molecular Formular:
C19H28FNO3
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Molecular Mass:
337.4289232
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Monoisotopic Mass:
337.20532198
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SMILES and InChIs
SMILES:
[C@]1([C@@H](CN(Cc2c(ccc(c2)F)OC)CC1)C)(C1CCOCC1)O
Canonical SMILES:
COc1ccc(cc1CN1CC[C@@]([C@@H](C1)C)(O)C1CCOCC1)F
InChI:
InChI=1S/C19H28FNO3/c1-14-12-21(13-15-11-17(20)3-4-18(15)23-2)8-7-19(14,22)16-5-9-24-10-6-16/h3-4,11,14,16,22H,5-10,12-13H2,1-2H3/t14-,19+/m1/s1
InChIKey:
COYSMPVGNNIZLM-KUHUBIRLSA-N
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Cite this record
CBID:340873 http://www.chembase.cn/molecule-340873.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
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IUPAC Traditional name
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(3R,4R)-1-[(5-fluoro-2-methoxyphenyl)methyl]-3-methyl-4-(oxan-4-yl)piperidin-4-ol
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Synonyms
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(3R*,4R*)-1-(5-fluoro-2-methoxybenzyl)-3-methyl-4-(tetrahydro-2H-pyran-4-yl)-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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14.273053
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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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-0.34538528
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LogD (pH = 7.4)
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1.40767
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Log P
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2.042612
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Molar Refractivity
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92.6041 cm3
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Polarizability
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35.98757 Å3
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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4
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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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1.89
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LOG S
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-2.27
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Polar Surface Area
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41.93 Å2
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Rotatable Bonds
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4
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent