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4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol

ChemBase ID: 470620
Molecular Formular: C17H28N2O3
Molecular Mass: 308.41582
Monoisotopic Mass: 308.20999277
SMILES and InChIs

SMILES:
c1(c(c(OC)ccc1)OC)CN1CCN(CC1)CCCCO
Canonical SMILES:
OCCCCN1CCN(CC1)Cc1cccc(c1OC)OC
InChI:
InChI=1S/C17H28N2O3/c1-21-16-7-5-6-15(17(16)22-2)14-19-11-9-18(10-12-19)8-3-4-13-20/h5-7,20H,3-4,8-14H2,1-2H3
InChIKey:
NTNCBQBYMXEJLS-UHFFFAOYSA-N

Cite this record

CBID:470620 http://www.chembase.cn/molecule-470620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
IUPAC Traditional name
4-{4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl}butan-1-ol
Synonyms
4-[4-(2,3-dimethoxybenzyl)-1-piperazinyl]-1-butanol

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 15.972566  H Acceptors
H Donor LogD (pH = 5.5) -1.3691692 
LogD (pH = 7.4) 0.4036152  Log P 1.33364 
Molar Refractivity 89.3795 cm3 Polarizability 34.878124 Å3
Polar Surface Area 45.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.59  LOG S -0.63 
Polar Surface Area 45.17 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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