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1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol

ChemBase ID: 340059
Molecular Formular: C26H33N3O3
Molecular Mass: 435.55852
Monoisotopic Mass: 435.25219193
SMILES and InChIs

SMILES:
N1(CC(COc2cc(CN(Cc3cc4c(nccc4)cc3)C)ccc2)O)CCC(CC1)O
Canonical SMILES:
OC1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccc2c(c1)cccn2)C)O
InChI:
InChI=1S/C26H33N3O3/c1-28(17-21-7-8-26-22(14-21)5-3-11-27-26)16-20-4-2-6-25(15-20)32-19-24(31)18-29-12-9-23(30)10-13-29/h2-8,11,14-15,23-24,30-31H,9-10,12-13,16-19H2,1H3
InChIKey:
IHZYGRSGGHYGBC-UHFFFAOYSA-N

Cite this record

CBID:340059 http://www.chembase.cn/molecule-340059.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
IUPAC Traditional name
1-[2-hydroxy-3-(3-{[methyl(quinolin-6-ylmethyl)amino]methyl}phenoxy)propyl]piperidin-4-ol
Synonyms
1-[2-hydroxy-3-(3-{[methyl(6-quinolinylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinol

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 14.045901  H Acceptors
H Donor LogD (pH = 5.5) -3.2774608 
LogD (pH = 7.4) 0.25134078  Log P 2.3454683 
Molar Refractivity 127.3037 cm3 Polarizability 51.060127 Å3
Polar Surface Area 69.06 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 1.94  LOG S -2.77 
Polar Surface Area 69.06 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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