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ethyl 4-benzyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate

ChemBase ID: 340835
Molecular Formular: C24H31NO5
Molecular Mass: 413.50664
Monoisotopic Mass: 413.2202231
SMILES and InChIs

SMILES:
C1(C(=O)OCC)(Cc2ccccc2)CCN(Cc2cc(c(c(c2)OC)O)OC)CC1
Canonical SMILES:
CCOC(=O)C1(CCN(CC1)Cc1cc(OC)c(c(c1)OC)O)Cc1ccccc1
InChI:
InChI=1S/C24H31NO5/c1-4-30-23(27)24(16-18-8-6-5-7-9-18)10-12-25(13-11-24)17-19-14-20(28-2)22(26)21(15-19)29-3/h5-9,14-15,26H,4,10-13,16-17H2,1-3H3
InChIKey:
LCYLOAIKBXGRIV-UHFFFAOYSA-N

Cite this record

CBID:340835 http://www.chembase.cn/molecule-340835.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
ethyl 4-benzyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate
IUPAC Traditional name
ethyl 4-benzyl-1-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]piperidine-4-carboxylate
Synonyms
ethyl 4-benzyl-1-(4-hydroxy-3,5-dimethoxybenzyl)-4-piperidinecarboxylate

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 9.342734  H Acceptors
H Donor LogD (pH = 5.5) 1.9236951 
LogD (pH = 7.4) 3.5868897  Log P 3.8336809 
Molar Refractivity 116.6046 cm3 Polarizability 45.539013 Å3
Polar Surface Area 68.23 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.61  LOG S -3.39 
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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