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1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one

ChemBase ID: 370661
Molecular Formular: C19H22F2N4O2
Molecular Mass: 376.4003864
Monoisotopic Mass: 376.1710824
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

Cite this record

CBID:370661 http://www.chembase.cn/molecule-370661.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
IUPAC Traditional name
1-[(3,4-difluorophenyl)methyl]-3-hydroxy-3-({[2-(pyrazin-2-yl)ethyl]amino}methyl)piperidin-2-one
Synonyms
1-(3,4-difluorobenzyl)-3-hydroxy-3-{[(2-pyrazin-2-ylethyl)amino]methyl}piperidin-2-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID Price
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.451467  H Acceptors
H Donor LogD (pH = 5.5) -2.3781705 
LogD (pH = 7.4) -0.7788579  Log P 0.54661393 
Molar Refractivity 95.4583 cm3 Polarizability 36.661427 Å3
Polar Surface Area 78.35 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.18  LOG S -3.1 
Polar Surface Area 78.35 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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