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1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
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ChemBase ID:
370661
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Molecular Formular:
C19H22F2N4O2
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Molecular Mass:
376.4003864
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Monoisotopic Mass:
376.1710824
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SMILES and InChIs
SMILES:
C1(=O)N(Cc2cc(c(cc2)F)F)CCCC1(O)CNCCc1nccnc1
Canonical SMILES:
O=C1N(CCCC1(O)CNCCc1cnccn1)Cc1ccc(c(c1)F)F
InChI:
InChI=1S/C19H22F2N4O2/c20-16-3-2-14(10-17(16)21)12-25-9-1-5-19(27,18(25)26)13-23-6-4-15-11-22-7-8-24-15/h2-3,7-8,10-11,23,27H,1,4-6,9,12-13H2
InChIKey:
LOIWFLWNSOPZQU-UHFFFAOYSA-N
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Cite this record
CBID:370661 http://www.chembase.cn/molecule-370661.html
NAMES AND DATABASE IDS
NAMES AND DATABASE IDS
Names Database IDs
IUPAC name
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1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
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IUPAC Traditional name
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1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
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Synonyms
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1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one
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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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12.451467
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H Acceptors
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5
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H Donor
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2
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LogD (pH = 5.5)
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-2.3781705
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LogD (pH = 7.4)
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-0.7788579
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Log P
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0.54661393
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Molar Refractivity
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95.4583 cm3
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Polarizability
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36.661427 Å3
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Polar Surface Area
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78.35 Å2
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Rotatable Bonds
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7
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Lipinski's Rule of Five
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true
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H Acceptors
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5
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H Donor
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2
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Log P
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-0.18
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LOG S
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-3.1
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Polar Surface Area
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78.35 Å2
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Rotatable Bonds
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7
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PROPERTIES
PROPERTIES
Bioassay(PubChem)
PATENTS
PATENTS
PubChem Patent
Google Patent