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(3S,4S)-4-methyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3,4-diol
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ChemBase ID:
323831
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Molecular Formular:
C16H20N2O3
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Molecular Mass:
288.3416
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Monoisotopic Mass:
288.14739251
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SMILES and InChIs
SMILES:
c1(C(=O)N2C[C@@H]([C@](CC2)(O)C)O)cn(c2c1cccc2)C
Canonical SMILES:
O[C@H]1CN(CC[C@]1(C)O)C(=O)c1cn(c2c1cccc2)C
InChI:
InChI=1S/C16H20N2O3/c1-16(21)7-8-18(10-14(16)19)15(20)12-9-17(2)13-6-4-3-5-11(12)13/h3-6,9,14,19,21H,7-8,10H2,1-2H3/t14-,16-/m0/s1
InChIKey:
FYHXPJMUYAAENZ-HOCLYGCPSA-N
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Cite this record
CBID:323831 http://www.chembase.cn/molecule-323831.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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(3S,4S)-4-methyl-1-(1-methyl-1H-indole-3-carbonyl)piperidine-3,4-diol
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IUPAC Traditional name
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(3S,4S)-4-methyl-1-(1-methylindole-3-carbonyl)piperidine-3,4-diol
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Synonyms
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(3S*,4S*)-4-methyl-1-[(1-methyl-1H-indol-3-yl)carbonyl]piperidine-3,4-diol
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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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13.466089
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H Acceptors
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3
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H Donor
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2
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LogD (pH = 5.5)
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0.5020178
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LogD (pH = 7.4)
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0.5020175
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Log P
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0.50201786
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Molar Refractivity
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80.3726 cm3
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Polarizability
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31.6874 Å3
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Polar Surface Area
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65.7 Å2
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Rotatable Bonds
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1
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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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2
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Log P
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0.14
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LOG S
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-2.73
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Polar Surface Area
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65.7 Å2
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Rotatable Bonds
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1
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent