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1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester

PubChem CID
44289089
Structure
1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester_small.png
1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester_3D_Structure.png
Molecular Formula
Synonyms
  • CHEMBL42156
  • BDBM50090319
  • 1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
Molecular Weight
453.5 g/mol
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Dates
  • Create:
    2009-11-19
  • Modify:
    2024-12-28

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

methyl 1-[3-[3-(4-nitrophenyl)propanoylamino]propyl]-4-phenylpiperidine-4-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)

2.1.2 InChI

InChI=1S/C25H31N3O5/c1-33-24(30)25(21-6-3-2-4-7-21)14-18-27(19-15-25)17-5-16-26-23(29)13-10-20-8-11-22(12-9-20)28(31)32/h2-4,6-9,11-12H,5,10,13-19H2,1H3,(H,26,29)
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.3 InChIKey

PHYBBVYOJUKUNL-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)

2.1.4 SMILES

COC(=O)C1(CCN(CC1)CCCNC(=O)CCC2=CC=C(C=C2)[N+](=O)[O-])C3=CC=CC=C3
Computed by OEChem 2.3.0 (PubChem release 2024.11.20)

2.2 Molecular Formula

C25H31N3O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)

2.3 Other Identifiers

2.3.1 ChEMBL ID

2.3.2 Nikkaji Number

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
453.5 g/mol
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
XLogP3-AA
Property Value
3.5
Reference
Computed by XLogP3 3.0 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Hydrogen Bond Acceptor Count
Property Value
6
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Rotatable Bond Count
Property Value
10
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Exact Mass
Property Value
453.22637110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Monoisotopic Mass
Property Value
453.22637110 Da
Reference
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Topological Polar Surface Area
Property Value
104Ų
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Heavy Atom Count
Property Value
33
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
643
Reference
Computed by Cactvs 3.4.8.18 (PubChem release 2024.11.20)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2021.05.07)

5 Literature

5.1 Consolidated References

6 Biological Test Results

6.1 BioAssay Results

7 Classification

7.1 ChEMBL Target Tree

7.2 MolGenie Organic Chemistry Ontology

8 Information Sources

CONTENTS