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917877-74-8 molecular structure
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(1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol

ChemBase ID: 171035
Molecular Formular: C19H35NO
Molecular Mass: 293.4873
Monoisotopic Mass: 293.27186475
SMILES and InChIs

SMILES:
C1[C@H](CC[C@@H](C1)C(CC1CCCCN1)C1CCCCC1)O
Canonical SMILES:
O[C@@H]1CC[C@H](CC1)C(C1CCCCC1)CC1CCCCN1
InChI:
InChI=1S/C19H35NO/c21-18-11-9-16(10-12-18)19(15-6-2-1-3-7-15)14-17-8-4-5-13-20-17/h15-21H,1-14H2/t16-,17?,18-,19?
InChIKey:
DZFRYNPJLZCKSC-BIZGZAPZSA-N

Cite this record

CBID:171035 http://www.chembase.cn/molecule-171035.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
IUPAC Traditional name
(1r,4r)-4-[1-cyclohexyl-2-(piperidin-2-yl)ethyl]cyclohexan-1-ol
Synonyms
trans-4-[1-(Cyclohexyl)-2-(2-piperidinyl)ethyl]cyclohexanol
trans-Hydroxy Perhexiline(Mixture of Diastereomers)
CAS Number
917877-74-8
PubChem SID
164226945
PubChem CID
46781856

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC H948910 external link Add to cart
PubChem 46781856 external link
Data Source Data ID Price
TRC
H948910 external link Add to cart Please log in.
Data Source Data ID
PubChem 46781856 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.08251  H Acceptors
H Donor LogD (pH = 5.5) 0.90883553 
LogD (pH = 7.4) 1.2357751  Log P 4.14459 
Molar Refractivity 88.8981 cm3 Polarizability 35.70498 Å3
Polar Surface Area 32.26 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
DMSO expand Show data source
Methanol expand Show data source
Apperance
Off-White Solid expand Show data source
Melting Point
50-52°C expand Show data source
Storage Condition
Refrigerator expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - H948910 external link
A metabolite of Perhexiline.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Shah, R., et al.: Br. Med. J., 284, 295 (1982)
  • • Gould, B., et al.: Xenobiotica, 16, 491 (1982)
  • • Marquet, P., et al.: Ther. Drug Monit., 24, 255 (1982)
  • • Sallustio, B., et al.: Br. J. Clin. Pharmacol., 54, 107 (1982)
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PATENTS

PATENTS

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INTERNET

INTERNET

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