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1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one

ChemBase ID: 324023
Molecular Formular: C16H28N4O3
Molecular Mass: 324.41852
Monoisotopic Mass: 324.21614078
SMILES and InChIs

SMILES:
N1(C(=O)CCc2cc(no2)O)CC(N(CCN(C)C)C)CCC1
Canonical SMILES:
CN(CCN(C1CCCN(C1)C(=O)CCc1onc(c1)O)C)C
InChI:
InChI=1S/C16H28N4O3/c1-18(2)9-10-19(3)13-5-4-8-20(12-13)16(22)7-6-14-11-15(21)17-23-14/h11,13H,4-10,12H2,1-3H3,(H,17,21)
InChIKey:
MZVSSWUTCFPGOX-UHFFFAOYSA-N

Cite this record

CBID:324023 http://www.chembase.cn/molecule-324023.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
IUPAC Traditional name
1-(3-{[2-(dimethylamino)ethyl](methyl)amino}piperidin-1-yl)-3-(3-hydroxy-1,2-oxazol-5-yl)propan-1-one
Synonyms
5-(3-{3-[[2-(dimethylamino)ethyl](methyl)amino]-1-piperidinyl}-3-oxopropyl)-3-isoxazolol

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 5.208619  H Acceptors
H Donor LogD (pH = 5.5) -1.3480421 
LogD (pH = 7.4) -0.57205  Log P -0.57073766 
Molar Refractivity 90.5995 cm3 Polarizability 34.412262 Å3
Polar Surface Area 73.05 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.39  LOG S -1.9 
Polar Surface Area 73.05 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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