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1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol

ChemBase ID: 341574
Molecular Formular: C25H37N3O3
Molecular Mass: 427.57958
Monoisotopic Mass: 427.28349206
SMILES and InChIs

SMILES:
N(CC(COc1c(cc(CN(Cc2cnccc2)C)cc1)OC)O)(C1CCCCC1)C
Canonical SMILES:
COc1cc(ccc1OCC(CN(C1CCCCC1)C)O)CN(Cc1cccnc1)C
InChI:
InChI=1S/C25H37N3O3/c1-27(17-21-8-7-13-26-15-21)16-20-11-12-24(25(14-20)30-3)31-19-23(29)18-28(2)22-9-5-4-6-10-22/h7-8,11-15,22-23,29H,4-6,9-10,16-19H2,1-3H3
InChIKey:
VDNMKOPFWGPFJC-UHFFFAOYSA-N

Cite this record

CBID:341574 http://www.chembase.cn/molecule-341574.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
IUPAC Traditional name
1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(pyridin-3-ylmethyl)amino]methyl}phenoxy)propan-2-ol
Synonyms
1-[cyclohexyl(methyl)amino]-3-(2-methoxy-4-{[methyl(3-pyridinylmethyl)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

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.079428  H Acceptors
H Donor LogD (pH = 5.5) -2.3988395 
LogD (pH = 7.4) 0.42567348  Log P 3.293681 
Molar Refractivity 124.9786 cm3 Polarizability 49.102455 Å3
Polar Surface Area 58.06 Å2 Rotatable Bonds 11 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.21  LOG S -2.46 
Polar Surface Area 58.06 Å2 Rotatable Bonds 10 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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