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1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol

ChemBase ID: 321834
Molecular Formular: C16H30N2O2
Molecular Mass: 282.4216
Monoisotopic Mass: 282.23072821
SMILES and InChIs

SMILES:
N12[C@@H]([C@H](CN3CCC(CC3)(O)CO)CCC1)CCCC2
Canonical SMILES:
OCC1(O)CCN(CC1)C[C@@H]1CCCN2[C@@H]1CCCC2
InChI:
InChI=1S/C16H30N2O2/c19-13-16(20)6-10-17(11-7-16)12-14-4-3-9-18-8-2-1-5-15(14)18/h14-15,19-20H,1-13H2/t14-,15+/m0/s1
InChIKey:
DRMDHOVKVJYFES-LSDHHAIUSA-N

Cite this record

CBID:321834 http://www.chembase.cn/molecule-321834.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol
IUPAC Traditional name
1-[(1S,9aR)-octahydro-1H-quinolizin-1-ylmethyl]-4-(hydroxymethyl)piperidin-4-ol
Synonyms
4-(hydroxymethyl)-1-[(1S,9aR)-octahydro-2H-quinolizin-1-ylmethyl]-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 13.807783  H Acceptors
H Donor LogD (pH = 5.5) -5.231193 
LogD (pH = 7.4) -2.5489066  Log P 0.18099256 
Molar Refractivity 81.8768 cm3 Polarizability 32.30318 Å3
Polar Surface Area 46.94 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 0.88  LOG S -1.0 
Polar Surface Area 46.94 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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