1-{3-[3-(4-Nitro-phenyl)-propionylamino]-propyl}-4-phenyl-piperidine-4-carboxylic acid methyl ester
PubChem CID
44289089
Structure
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
Chemical Structure Depiction
methyl 1-[3-[3-(4-nitrophenyl)propanoylamino]propyl]-4-phenylpiperidine-4-carboxylate
Computed by Lexichem TK 2.7.0 (PubChem release 2024.11.20)
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)
PHYBBVYOJUKUNL-UHFFFAOYSA-N
Computed by InChI 1.07.0 (PubChem release 2024.11.20)
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)
C25H31N3O5
Computed by PubChem 2.2 (PubChem release 2024.11.20)
Property Name
Property Value
Reference
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)
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Similar Compounds (2D)
Similar Conformers (3D)
Same Count
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- Japan Chemical Substance Dictionary (Nikkaji)
- PubChem
- MolGenieMolGenie Organic Chemistry Ontologyhttps://github.com/MolGenie/ontology/
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