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1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol

ChemBase ID: 320402
Molecular Formular: C25H35N3O3
Molecular Mass: 425.5637
Monoisotopic Mass: 425.267842
SMILES and InChIs

SMILES:
N1(Cc2c(CC1)cccc2)CC(COc1cc(CN2CCN(CC2)CCO)ccc1)O
Canonical SMILES:
OCCN1CCN(CC1)Cc1cccc(c1)OCC(CN1CCc2c(C1)cccc2)O
InChI:
InChI=1S/C25H35N3O3/c29-15-14-26-10-12-27(13-11-26)17-21-4-3-7-25(16-21)31-20-24(30)19-28-9-8-22-5-1-2-6-23(22)18-28/h1-7,16,24,29-30H,8-15,17-20H2
InChIKey:
ACRMZUVPFMGAPZ-UHFFFAOYSA-N

Cite this record

CBID:320402 http://www.chembase.cn/molecule-320402.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)-3-(1,2,3,4-tetrahydroisoquinolin-2-yl)propan-2-ol
IUPAC Traditional name
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(3-{[4-(2-hydroxyethyl)piperazin-1-yl]methyl}phenoxy)propan-2-ol
Synonyms
1-(3,4-dihydro-2(1H)-isoquinolinyl)-3-(3-{[4-(2-hydroxyethyl)-1-piperazinyl]methyl}phenoxy)-2-propanol

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 14.065339  H Acceptors
H Donor LogD (pH = 5.5) -3.0648959 
LogD (pH = 7.4) 0.4782396  Log P 2.0666602 
Molar Refractivity 125.3101 cm3 Polarizability 48.82379 Å3
Polar Surface Area 59.41 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.93  LOG S -1.17 
Polar Surface Area 59.41 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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