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1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one

ChemBase ID: 865752
Molecular Formular: C19H34N2O3
Molecular Mass: 338.48486
Monoisotopic Mass: 338.25694296
SMILES and InChIs

SMILES:
C1(C(=O)N(CCC2CCCCC2)CCC1)(CN1CCC(CC1)O)O
Canonical SMILES:
OC1CCN(CC1)CC1(O)CCCN(C1=O)CCC1CCCCC1
InChI:
InChI=1S/C19H34N2O3/c22-17-8-12-20(13-9-17)15-19(24)10-4-11-21(18(19)23)14-7-16-5-2-1-3-6-16/h16-17,22,24H,1-15H2
InChIKey:
QPCNOQHOZDYPKL-UHFFFAOYSA-N

Cite this record

CBID:865752 http://www.chembase.cn/molecule-865752.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
IUPAC Traditional name
1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxypiperidin-1-yl)methyl]piperidin-2-one
Synonyms
1-(2-cyclohexylethyl)-3-hydroxy-3-[(4-hydroxy-1-piperidinyl)methyl]-2-piperidinone

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 66731325 external link Add to cart
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 12.444171  H Acceptors
H Donor LogD (pH = 5.5) -2.048181 
LogD (pH = 7.4) -0.41978133  Log P 1.1111298 
Molar Refractivity 95.3789 cm3 Polarizability 37.515747 Å3
Polar Surface Area 64.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.01  LOG S -2.24 
Polar Surface Area 64.01 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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