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1-(5-methoxy-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol

ChemBase ID: 510071
Molecular Formular: C23H31N3O3
Molecular Mass: 397.51054
Monoisotopic Mass: 397.23654187
SMILES and InChIs

SMILES:
N1(CC(C1)c1cnccc1)Cc1c(cc(cc1)OC)OCC(CN1CCCC1)O
Canonical SMILES:
COc1ccc(c(c1)OCC(CN1CCCC1)O)CN1CC(C1)c1cccnc1
InChI:
InChI=1S/C23H31N3O3/c1-28-22-7-6-19(13-26-14-20(15-26)18-5-4-8-24-12-18)23(11-22)29-17-21(27)16-25-9-2-3-10-25/h4-8,11-12,20-21,27H,2-3,9-10,13-17H2,1H3
InChIKey:
UUUJOXVFIXUYHM-UHFFFAOYSA-N

Cite this record

CBID:510071 http://www.chembase.cn/molecule-510071.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(5-methoxy-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
IUPAC Traditional name
1-(5-methoxy-2-{[3-(pyridin-3-yl)azetidin-1-yl]methyl}phenoxy)-3-(pyrrolidin-1-yl)propan-2-ol
Synonyms
1-{5-methoxy-2-[(3-pyridin-3-ylazetidin-1-yl)methyl]phenoxy}-3-pyrrolidin-1-ylpropan-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 14.079117  H Acceptors
H Donor LogD (pH = 5.5) -3.3280735 
LogD (pH = 7.4) -0.10670705  Log P 1.677297 
Molar Refractivity 114.3006 cm3 Polarizability 44.607414 Å3
Polar Surface Area 58.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.88  LOG S -1.4 
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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