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1-(morpholin-4-yl)-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol

ChemBase ID: 340789
Molecular Formular: C22H29N3O3
Molecular Mass: 383.48396
Monoisotopic Mass: 383.2208918
SMILES and InChIs

SMILES:
N1(CC(C1)c1ncccc1)Cc1cc(OCC(CN2CCOCC2)O)ccc1
Canonical SMILES:
OC(CN1CCOCC1)COc1cccc(c1)CN1CC(C1)c1ccccn1
InChI:
InChI=1S/C22H29N3O3/c26-20(16-24-8-10-27-11-9-24)17-28-21-5-3-4-18(12-21)13-25-14-19(15-25)22-6-1-2-7-23-22/h1-7,12,19-20,26H,8-11,13-17H2
InChIKey:
RUQZFCCIFMDFKY-UHFFFAOYSA-N

Cite this record

CBID:340789 http://www.chembase.cn/molecule-340789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(morpholin-4-yl)-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol
IUPAC Traditional name
1-(morpholin-4-yl)-3-(3-{[3-(pyridin-2-yl)azetidin-1-yl]methyl}phenoxy)propan-2-ol
Synonyms
1-morpholin-4-yl-3-{3-[(3-pyridin-2-ylazetidin-1-yl)methyl]phenoxy}propan-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078801  H Acceptors
H Donor LogD (pH = 5.5) -1.8236693 
LogD (pH = 7.4) 0.9720794  Log P 1.5328579 
Molar Refractivity 108.8408 cm3 Polarizability 42.78244 Å3
Polar Surface Area 58.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.99  LOG S -0.53 
Polar Surface Area 58.06 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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