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61085-72-1 molecular structure
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methyl 1-benzyl-4-(N-phenylpropanamido)piperidine-4-carboxylate

ChemBase ID: 176044
Molecular Formular: C23H28N2O3
Molecular Mass: 380.48002
Monoisotopic Mass: 380.20999277
SMILES and InChIs

SMILES:
c1ccc(cc1)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)C(=O)CC
Canonical SMILES:
CCC(=O)N(C1(CCN(CC1)Cc1ccccc1)C(=O)OC)c1ccccc1
InChI:
InChI=1S/C23H28N2O3/c1-3-21(26)25(20-12-8-5-9-13-20)23(22(27)28-2)14-16-24(17-15-23)18-19-10-6-4-7-11-19/h4-13H,3,14-18H2,1-2H3
InChIKey:
QKRGHVDSVANHAD-UHFFFAOYSA-N

Cite this record

CBID:176044 http://www.chembase.cn/molecule-176044.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 1-benzyl-4-(N-phenylpropanamido)piperidine-4-carboxylate
IUPAC Traditional name
methyl 1-benzyl-4-(N-phenylpropanamido)piperidine-4-carboxylate
Synonyms
Methyl 4[N-(1-Oxopropyl)-N-phenylamino]-1-benzyl-4-piperidinecarboxylate
4-[(1-Oxopropyl)phenylamino]-1-benzyl-4-piperidinecarboxylic Acid Methyl Ester
CAS Number
61085-72-1
PubChem SID
164231954
PubChem CID
2724433

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC O859000 external link Add to cart
PubChem 2724433 external link
Data Source Data ID Price
TRC
O859000 external link Add to cart Please log in.
Data Source Data ID
PubChem 2724433 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.201868  LogD (pH = 7.4) 2.9059048 
Log P 3.378862  Molar Refractivity 109.621 cm3
Polarizability 42.93816 Å3 Polar Surface Area 49.85 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
Dichloromethane expand Show data source
Dimethyl Sulfoxide expand Show data source
Ethyl Acetate expand Show data source
Methanol expand Show data source
Apperance
Pale Yellow to Brown Oil 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 - O859000 external link
Remifentanil derivative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • James, M.K., et al.: J. Pharmacol. Exp. Ther., 259, 712 (1991)
  • • Hoffman, W.E., et al.: Anesthesiology, 79, 107 (1991)
  • • Selinger, K., et al.: J. Pharm. Biomed. Anal., 12, 243 (1991)
  • • Richardson, T.D., et al.: Expert Opin. Drug Saf., 4, 643 (1991)
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PATENTS

PATENTS

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INTERNET

INTERNET

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