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2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol

ChemBase ID: 321568
Molecular Formular: C19H28N2O3
Molecular Mass: 332.43722
Monoisotopic Mass: 332.20999277
SMILES and InChIs

SMILES:
N1(C(CN(Cc2c3OCOc3ccc2)CC1)CCO)CC=C(C)C
Canonical SMILES:
OCCC1CN(CCN1CC=C(C)C)Cc1cccc2c1OCO2
InChI:
InChI=1S/C19H28N2O3/c1-15(2)6-8-21-10-9-20(13-17(21)7-11-22)12-16-4-3-5-18-19(16)24-14-23-18/h3-6,17,22H,7-14H2,1-2H3
InChIKey:
BZQVAFPMLMCURL-UHFFFAOYSA-N

Cite this record

CBID:321568 http://www.chembase.cn/molecule-321568.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethan-1-ol
IUPAC Traditional name
2-[4-(2H-1,3-benzodioxol-4-ylmethyl)-1-(3-methylbut-2-en-1-yl)piperazin-2-yl]ethanol
Synonyms
2-[4-(1,3-benzodioxol-4-ylmethyl)-1-(3-methyl-2-buten-1-yl)-2-piperazinyl]ethanol

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 15.921743  H Acceptors
H Donor LogD (pH = 5.5) -0.4376718 
LogD (pH = 7.4) 1.3365277  Log P 2.1758666 
Molar Refractivity 96.3638 cm3 Polarizability 37.58919 Å3
Polar Surface Area 45.17 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 3.35  LOG S -1.06 
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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