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1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one

ChemBase ID: 470569
Molecular Formular: C22H33N3O4
Molecular Mass: 403.51512
Monoisotopic Mass: 403.24710655
SMILES and InChIs

SMILES:
N1(C(=O)c2cnc(N3CCC(CC3)(O)CO)cc2)CC(C(=O)CC(C)C)CCC1
Canonical SMILES:
OCC1(O)CCN(CC1)c1ccc(cn1)C(=O)N1CCCC(C1)C(=O)CC(C)C
InChI:
InChI=1S/C22H33N3O4/c1-16(2)12-19(27)18-4-3-9-25(14-18)21(28)17-5-6-20(23-13-17)24-10-7-22(29,15-26)8-11-24/h5-6,13,16,18,26,29H,3-4,7-12,14-15H2,1-2H3
InChIKey:
LYWIUKQSBZDNKY-UHFFFAOYSA-N

Cite this record

CBID:470569 http://www.chembase.cn/molecule-470569.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
IUPAC Traditional name
1-(1-{6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridine-3-carbonyl}piperidin-3-yl)-3-methylbutan-1-one
Synonyms
1-[1-({6-[4-hydroxy-4-(hydroxymethyl)piperidin-1-yl]pyridin-3-yl}carbonyl)piperidin-3-yl]-3-methylbutan-1-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 33976598 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 13.8065605  H Acceptors
H Donor LogD (pH = 5.5) 1.21153 
LogD (pH = 7.4) 1.2973402  Log P 1.2985607 
Molar Refractivity 112.9767 cm3 Polarizability 42.750156 Å3
Polar Surface Area 93.97 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.22  LOG S -3.64 
Polar Surface Area 93.97 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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