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4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol

ChemBase ID: 370701
Molecular Formular: C24H34N2O4
Molecular Mass: 414.53776
Monoisotopic Mass: 414.25185758
SMILES and InChIs

SMILES:
c1(c(cc(cc1OC)CN1CC(N(CC1)CCCc1ccccc1)CCO)OC)O
Canonical SMILES:
OCCC1CN(CCN1CCCc1ccccc1)Cc1cc(OC)c(c(c1)OC)O
InChI:
InChI=1S/C24H34N2O4/c1-29-22-15-20(16-23(30-2)24(22)28)17-25-12-13-26(21(18-25)10-14-27)11-6-9-19-7-4-3-5-8-19/h3-5,7-8,15-16,21,27-28H,6,9-14,17-18H2,1-2H3
InChIKey:
IUPGIWDYFGKKFV-UHFFFAOYSA-N

Cite this record

CBID:370701 http://www.chembase.cn/molecule-370701.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
IUPAC Traditional name
4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)piperazin-1-yl]methyl}-2,6-dimethoxyphenol
Synonyms
4-{[3-(2-hydroxyethyl)-4-(3-phenylpropyl)-1-piperazinyl]methyl}-2,6-dimethoxyphenol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 18309974 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)
Acid pKa 9.437234  H Acceptors
H Donor LogD (pH = 5.5) -0.015432987 
LogD (pH = 7.4) 1.6757834  Log P 2.6710153 
Molar Refractivity 120.3546 cm3 Polarizability 46.845844 Å3
Polar Surface Area 65.4 Å2 Rotatable Bonds 10 
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.44  LOG S -2.28 
Polar Surface Area 65.4 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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