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2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol

ChemBase ID: 320333
Molecular Formular: C24H31NO5
Molecular Mass: 413.50664
Monoisotopic Mass: 413.2202231
SMILES and InChIs

SMILES:
c1(C(=O)C2CN(Cc3cc(c(c(c3)OC)O)OC)CCC2)cc(c(c(c1)C)OC)C
Canonical SMILES:
COc1c(C)cc(cc1C)C(=O)C1CCCN(C1)Cc1cc(OC)c(c(c1)OC)O
InChI:
InChI=1S/C24H31NO5/c1-15-9-19(10-16(2)24(15)30-5)22(26)18-7-6-8-25(14-18)13-17-11-20(28-3)23(27)21(12-17)29-4/h9-12,18,27H,6-8,13-14H2,1-5H3
InChIKey:
FODDLPYZRMUQHX-UHFFFAOYSA-N

Cite this record

CBID:320333 http://www.chembase.cn/molecule-320333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
IUPAC Traditional name
2,6-dimethoxy-4-{[3-(4-methoxy-3,5-dimethylbenzoyl)piperidin-1-yl]methyl}phenol
Synonyms
[1-(4-hydroxy-3,5-dimethoxybenzyl)-3-piperidinyl](4-methoxy-3,5-dimethylphenyl)methanone

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 9.339012  H Acceptors
H Donor LogD (pH = 5.5) 2.1659036 
LogD (pH = 7.4) 3.7899883  Log P 4.0038357 
Molar Refractivity 118.0986 cm3 Polarizability 45.350193 Å3
Polar Surface Area 68.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 4.32  LOG S -3.97 
Polar Surface Area 68.23 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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