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2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide

ChemBase ID: 340937
Molecular Formular: C20H29N5O3
Molecular Mass: 387.47596
Monoisotopic Mass: 387.22703981
SMILES and InChIs

SMILES:
C1(C(=O)N(CC2CC2)CCC1)(CN1CCN(c2c(C(=O)N)cccn2)CC1)O
Canonical SMILES:
O=C1N(CCCC1(O)CN1CCN(CC1)c1ncccc1C(=O)N)CC1CC1
InChI:
InChI=1S/C20H29N5O3/c21-17(26)16-3-1-7-22-18(16)24-11-9-23(10-12-24)14-20(28)6-2-8-25(19(20)27)13-15-4-5-15/h1,3,7,15,28H,2,4-6,8-14H2,(H2,21,26)
InChIKey:
XDXRBVZOTAOALM-UHFFFAOYSA-N

Cite this record

CBID:340937 http://www.chembase.cn/molecule-340937.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
IUPAC Traditional name
2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)pyridine-3-carboxamide
Synonyms
2-(4-{[1-(cyclopropylmethyl)-3-hydroxy-2-oxopiperidin-3-yl]methyl}piperazin-1-yl)nicotinamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 12.421398  H Acceptors
H Donor LogD (pH = 5.5) -2.1682227 
LogD (pH = 7.4) -0.44214866  Log P 0.058414426 
Molar Refractivity 106.9572 cm3 Polarizability 40.39395 Å3
Polar Surface Area 103.0 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.05  LOG S -3.38 
Polar Surface Area 103.0 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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