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(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
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ChemBase ID:
340388
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Molecular Formular:
C16H21NO2
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Molecular Mass:
259.34344
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Monoisotopic Mass:
259.15722892
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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
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Cite this record
CBID:340388 http://www.chembase.cn/molecule-340388.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
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IUPAC Traditional name
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(3R,4S)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
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Synonyms
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(3R*,4S*)-1-(1-benzofuran-5-ylmethyl)-3,4-dimethylpiperidin-4-ol
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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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2
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H Donor
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1
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LogD (pH = 5.5)
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-0.9373017
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LogD (pH = 7.4)
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0.73708576
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Log P
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2.1517258
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Molar Refractivity
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76.2207 cm3
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Polarizability
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30.878368 Å3
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Polar Surface Area
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36.61 Å2
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Rotatable Bonds
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2
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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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2.39
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LOG S
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-2.12
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Polar Surface Area
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36.61 Å2
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Rotatable Bonds
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2
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent