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(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol

ChemBase ID: 340388
Molecular Formular: C16H21NO2
Molecular Mass: 259.34344
Monoisotopic Mass: 259.15722892
SMILES and InChIs

SMILES:
N1(C[C@H]([C@](CC1)(O)C)C)Cc1cc2c(occ2)cc1
Canonical SMILES:
C[C@@H]1CN(CC[C@]1(C)O)Cc1ccc2c(c1)cco2
InChI:
InChI=1S/C16H21NO2/c1-12-10-17(7-6-16(12,2)18)11-13-3-4-15-14(9-13)5-8-19-15/h3-5,8-9,12,18H,6-7,10-11H2,1-2H3/t12-,16+/m1/s1
InChIKey:
VBBFHRAYZGUPQA-WBMJQRKESA-N

Cite this record

CBID:340388 http://www.chembase.cn/molecule-340388.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
IUPAC Traditional name
(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
Synonyms
(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.718038  H Acceptors
H Donor LogD (pH = 5.5) -0.9373017 
LogD (pH = 7.4) 0.73708576  Log P 2.1517258 
Molar Refractivity 76.2207 cm3 Polarizability 30.878368 Å3
Polar Surface Area 36.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.39  LOG S -2.12 
Polar Surface Area 36.61 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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