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1-(4-benzylpiperazine-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane

ChemBase ID: 341132
Molecular Formular: C29H39N3O4
Molecular Mass: 493.63766
Monoisotopic Mass: 493.29405674
SMILES and InChIs

SMILES:
C1(C2(C1)CCN(Cc1c(cc(c(c1)OC)OC)OC)CC2)C(=O)N1CCN(Cc2ccccc2)CC1
Canonical SMILES:
COc1cc(OC)c(cc1CN1CCC2(CC1)CC2C(=O)N1CCN(CC1)Cc1ccccc1)OC
InChI:
InChI=1S/C29H39N3O4/c1-34-25-18-27(36-3)26(35-2)17-23(25)21-30-11-9-29(10-12-30)19-24(29)28(33)32-15-13-31(14-16-32)20-22-7-5-4-6-8-22/h4-8,17-18,24H,9-16,19-21H2,1-3H3
InChIKey:
BOWPTJDOBLRRSE-UHFFFAOYSA-N

Cite this record

CBID:341132 http://www.chembase.cn/molecule-341132.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-benzylpiperazine-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane
IUPAC Traditional name
1-(4-benzylpiperazine-1-carbonyl)-6-[(2,4,5-trimethoxyphenyl)methyl]-6-azaspiro[2.5]octane
Synonyms
1-[(4-benzyl-1-piperazinyl)carbonyl]-6-(2,4,5-trimethoxybenzyl)-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) -0.8991473  LogD (pH = 7.4) 2.1916711 
Log P 2.850082  Molar Refractivity 141.872 cm3
Polarizability 55.328568 Å3 Polar Surface Area 54.48 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.27  LOG S -1.69 
Polar Surface Area 54.48 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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