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1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

ChemBase ID: 322666
Molecular Formular: C22H38N4O2
Molecular Mass: 390.56272
Monoisotopic Mass: 390.29947648
SMILES and InChIs

SMILES:
N1(C(CN(Cc2ccc(OCC(CN3CCN(CC3)C)O)cc2)CC1)(C)C)C
Canonical SMILES:
OC(CN1CCN(CC1)C)COc1ccc(cc1)CN1CCN(C(C1)(C)C)C
InChI:
InChI=1S/C22H38N4O2/c1-22(2)18-26(14-11-24(22)4)15-19-5-7-21(8-6-19)28-17-20(27)16-25-12-9-23(3)10-13-25/h5-8,20,27H,9-18H2,1-4H3
InChIKey:
DGUFSLOMAOCRJV-UHFFFAOYSA-N

Cite this record

CBID:322666 http://www.chembase.cn/molecule-322666.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
IUPAC Traditional name
1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol
Synonyms
1-(4-methylpiperazin-1-yl)-3-{4-[(3,3,4-trimethylpiperazin-1-yl)methyl]phenoxy}propan-2-ol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 11323325 external link Add to cart
Data Source Data ID Price
ChemBridge
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.078927  H Acceptors
H Donor LogD (pH = 5.5) -4.2189493 
LogD (pH = 7.4) -0.8109044  Log P 1.5366718 
Molar Refractivity 116.2027 cm3 Polarizability 45.746815 Å3
Polar Surface Area 42.42 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.89  LOG S -1.8 
Polar Surface Area 42.42 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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