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134234-12-1 molecular structure
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1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol

ChemBase ID: 129965
Molecular Formular: C20H25NO3
Molecular Mass: 327.4174
Monoisotopic Mass: 327.18344367
SMILES and InChIs

SMILES:
c1cc(O)ccc1C(O)C(C)N1CCC(O)(CC1)c1ccccc1
Canonical SMILES:
Oc1ccc(cc1)C(C(N1CCC(CC1)(O)c1ccccc1)C)O
InChI:
InChI=1S/C20H25NO3/c1-15(19(23)16-7-9-18(22)10-8-16)21-13-11-20(24,12-14-21)17-5-3-2-4-6-17/h2-10,15,19,22-24H,11-14H2,1H3
InChIKey:
QEMSVZNTSXPFJA-UHFFFAOYSA-N

Cite this record

CBID:129965 http://www.chembase.cn/molecule-129965.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]-4-phenylpiperidin-4-ol
IUPAC Traditional name
traxoprodil
Synonyms
Traxoprodil
CP-101,606
Traxoprodil
CAS Number
134234-12-1
PubChem SID
162224251
PubChem CID
219101
10065020
CHEMBL
17350
Chemspider ID
189919
Unique Ingredient Identifier
UTC046R5HM
Wikipedia Title
Traxoprodil

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.66286975  LogD (pH = 7.4) 1.0385036 
Log P 2.0620441  Molar Refractivity 95.1894 cm3
Polarizability 37.28923 Å3 Polar Surface Area 63.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 9.540815 

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

Wikipedia Wikipedia

REFERENCES

REFERENCES

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PATENTS

PATENTS

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