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1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol

ChemBase ID: 510224
Molecular Formular: C26H45N3O3
Molecular Mass: 447.6538
Monoisotopic Mass: 447.34609232
SMILES and InChIs

SMILES:
N1(CC(COc2c(cc(CN(CCCN3CCCC3)C)cc2)OC)O)CCCCCCC1
Canonical SMILES:
COc1cc(ccc1OCC(CN1CCCCCCC1)O)CN(CCCN1CCCC1)C
InChI:
InChI=1S/C26H45N3O3/c1-27(13-10-18-28-14-8-9-15-28)20-23-11-12-25(26(19-23)31-2)32-22-24(30)21-29-16-6-4-3-5-7-17-29/h11-12,19,24,30H,3-10,13-18,20-22H2,1-2H3
InChIKey:
SQDDPUCUWGHDOJ-UHFFFAOYSA-N

Cite this record

CBID:510224 http://www.chembase.cn/molecule-510224.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
IUPAC Traditional name
1-(azocan-1-yl)-3-[2-methoxy-4-({methyl[3-(pyrrolidin-1-yl)propyl]amino}methyl)phenoxy]propan-2-ol
Synonyms
1-(1-azocanyl)-3-[2-methoxy-4-({methyl[3-(1-pyrrolidinyl)propyl]amino}methyl)phenoxy]-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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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 14.079151  H Acceptors
H Donor LogD (pH = 5.5) -5.3690414 
LogD (pH = 7.4) -1.6013093  Log P 3.2115147 
Molar Refractivity 133.2782 cm3 Polarizability 52.260765 Å3
Polar Surface Area 48.41 Å2 Rotatable Bonds 12 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.51  LOG S -1.88 
Polar Surface Area 48.41 Å2 Rotatable Bonds 11 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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