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54549-19-8 molecular structure
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2-[(4-chlorophenyl)(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

ChemBase ID: 125663
Molecular Formular: C20H22ClNO
Molecular Mass: 327.84778
Monoisotopic Mass: 327.13899201
SMILES and InChIs

SMILES:
C1CC2CCN1C(C2O)C(c1ccccc1)c1ccc(Cl)cc1
Canonical SMILES:
OC1C2CCN(C1C(c1ccccc1)c1ccc(cc1)Cl)CC2
InChI:
InChI=1S/C20H22ClNO/c21-17-8-6-15(7-9-17)18(14-4-2-1-3-5-14)19-20(23)16-10-12-22(19)13-11-16/h1-9,16,18-20,23H,10-13H2
InChIKey:
JXCMZYHEZWCLOD-UHFFFAOYSA-N

Cite this record

CBID:125663 http://www.chembase.cn/molecule-125663.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chlorophenyl)(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
IUPAC Traditional name
2-[(4-chlorophenyl)(phenyl)methyl]-1-azabicyclo[2.2.2]octan-3-ol
Synonyms
AL-1095
CAS Number
54549-19-8
PubChem SID
162220013
PubChem CID
12202141
3041659
Chemspider ID
2304906
Wikipedia Title
AL-1095

DATA SOURCES

DATA SOURCES

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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.306949  H Acceptors
H Donor LogD (pH = 5.5) 0.69426924 
LogD (pH = 7.4) 2.0965517  Log P 4.032795 
Molar Refractivity 94.6408 cm3 Polarizability 37.129765 Å3
Polar Surface Area 23.47 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Pharmacology Properties Bioassay(PubChem)
Legal Status
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DETAILS

DETAILS

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