An official website of the United States government

CID 45338266

PubChem CID
45338266
Structure
CID 45338266_small.png
Molecular Formula
Status
Non-live
Molecular Weight
353.4 g/mol
Dates
  • Create:
    2010-05-13

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 45338266.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-(2-methoxy-5-methylbenzoyl)-4-phenylpiperidine-4-carboxylic acid

2.1.2 InChI

InChI=1S/C21H23NO4/c1-15-8-9-18(26-2)17(14-15)19(23)22-12-10-21(11-13-22,20(24)25)16-6-4-3-5-7-16/h3-9,14H,10-13H2,1-2H3,(H,24,25)

2.1.3 InChIKey

MDYCXNXZXGOIDL-UHFFFAOYSA-N

2.1.4 SMILES

CC1=CC(=C(C=C1)OC)C(=O)N2CCC(CC2)(C3=CC=CC=C3)C(=O)O

2.2 Molecular Formula

C21H23NO4

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
353.4 g/mol
Property Name
XLogP3-AA
Property Value
3.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
4
Property Name
Exact Mass
Property Value
353.16270821 g/mol
Property Name
Monoisotopic Mass
Property Value
353.16270821 g/mol
Property Name
Topological Polar Surface Area
Property Value
66.8 A^2
Property Name
Heavy Atom Count
Property Value
26
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
506
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
0
Property Name
Undefined Atom Stereocenter Count
Property Value
0
Property Name
Defined Bond Stereocenter Count
Property Value
0
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Property Name
Covalently-Bonded Unit Count
Property Value
1
Property Name
Compound Is Canonicalized
Property Value
Yes

5 Information Sources

CONTENTS