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N-[(2S,4S,6R)-2-(1,4-dimethylpiperidin-4-yl)-6-(3-hydroxyphenyl)oxan-4-yl]acetamide
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ChemBase ID:
320045
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Molecular Formular:
C20H30N2O3
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Molecular Mass:
346.4638
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Monoisotopic Mass:
346.22564283
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SMILES and InChIs
SMILES:
O1[C@H](C2(CCN(CC2)C)C)C[C@@H](C[C@@H]1c1cc(O)ccc1)NC(=O)C
Canonical SMILES:
CN1CCC(CC1)(C)[C@@H]1C[C@H](NC(=O)C)C[C@@H](O1)c1cccc(c1)O
InChI:
InChI=1S/C20H30N2O3/c1-14(23)21-16-12-18(15-5-4-6-17(24)11-15)25-19(13-16)20(2)7-9-22(3)10-8-20/h4-6,11,16,18-19,24H,7-10,12-13H2,1-3H3,(H,21,23)/t16-,18-,19+/m1/s1
InChIKey:
HKWBFHLHABGDLH-QRQLOZEOSA-N
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Cite this record
CBID:320045 http://www.chembase.cn/molecule-320045.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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N-[(2S,4S,6R)-2-(1,4-dimethylpiperidin-4-yl)-6-(3-hydroxyphenyl)oxan-4-yl]acetamide
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IUPAC Traditional name
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N-[(2S,4S,6R)-2-(1,4-dimethylpiperidin-4-yl)-6-(3-hydroxyphenyl)oxan-4-yl]acetamide
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Synonyms
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N-[(2S*,4S*,6R*)-2-(1,4-dimethylpiperidin-4-yl)-6-(3-hydroxyphenyl)tetrahydro-2H-pyran-4-yl]acetamide
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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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9.598348
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H Acceptors
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4
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H Donor
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2
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LogD (pH = 5.5)
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-1.7306067
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LogD (pH = 7.4)
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-0.2485331
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Log P
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0.9937215
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Molar Refractivity
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98.4392 cm3
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Polarizability
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38.67754 Å3
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Polar Surface Area
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61.8 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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2
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Log P
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0.54
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LOG S
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-1.61
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Polar Surface Area
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61.8 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