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(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine

ChemBase ID: 323947
Molecular Formular: C24H33N3O4
Molecular Mass: 427.53652
Monoisotopic Mass: 427.24710655
SMILES and InChIs

SMILES:
c1(noc(c1)COc1cc(c(cc1)C)C)C(=O)N1CCC(N2C[C@@H](O[C@@H](C2)C)C)CC1
Canonical SMILES:
C[C@@H]1O[C@H](C)CN(C1)C1CCN(CC1)C(=O)c1noc(c1)COc1ccc(c(c1)C)C
InChI:
InChI=1S/C24H33N3O4/c1-16-5-6-21(11-17(16)2)29-15-22-12-23(25-31-22)24(28)26-9-7-20(8-10-26)27-13-18(3)30-19(4)14-27/h5-6,11-12,18-20H,7-10,13-15H2,1-4H3/t18-,19+
InChIKey:
VLACFBTWAFBDIK-KDURUIRLSA-N

Cite this record

CBID:323947 http://www.chembase.cn/molecule-323947.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
IUPAC Traditional name
(2R,6S)-4-{1-[5-(3,4-dimethylphenoxymethyl)-1,2-oxazole-3-carbonyl]piperidin-4-yl}-2,6-dimethylmorpholine
Synonyms
(2R*,6S*)-4-[1-({5-[(3,4-dimethylphenoxy)methyl]-3-isoxazolyl}carbonyl)-4-piperidinyl]-2,6-dimethylmorpholine

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11504788 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)
H Acceptors H Donor
LogD (pH = 5.5) 0.83090794  LogD (pH = 7.4) 2.5764258 
Log P 3.1767354  Molar Refractivity 120.3987 cm3
Polarizability 45.823227 Å3 Polar Surface Area 68.04 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.6  LOG S -4.23 
Polar Surface Area 68.04 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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