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6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane

ChemBase ID: 340323
Molecular Formular: C28H37N3O3
Molecular Mass: 463.61168
Monoisotopic Mass: 463.28349206
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(Cc1cc(c(cc1)OC)OCC)CC2)C(=O)N1CCN(CC1)c1ccccc1
Canonical SMILES:
CCOc1cc(ccc1OC)CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
InChI:
InChI=1S/C28H37N3O3/c1-3-34-26-19-22(9-10-25(26)33-2)21-29-13-11-28(12-14-29)20-24(28)27(32)31-17-15-30(16-18-31)23-7-5-4-6-8-23/h4-10,19,24H,3,11-18,20-21H2,1-2H3
InChIKey:
CTXBKOXNZHUEJV-UHFFFAOYSA-N

Cite this record

CBID:340323 http://www.chembase.cn/molecule-340323.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
IUPAC Traditional name
6-[(3-ethoxy-4-methoxyphenyl)methyl]-1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octane
Synonyms
6-(3-ethoxy-4-methoxybenzyl)-1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]octane

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)
H Acceptors H Donor
LogD (pH = 5.5) 0.90032506  LogD (pH = 7.4) 2.678022 
Log P 3.5312083  Molar Refractivity 136.0433 cm3
Polarizability 52.42987 Å3 Polar Surface Area 45.25 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.47  LOG S -3.72 
Polar Surface Area 45.25 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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