An official website of the United States government

CID 44780939

PubChem CID
44780939
Structure
CID 44780939_small.png
Molecular Formula
Status
Non-live
Molecular Weight
419.5 g/mol
Dates
  • Create:
    2010-03-14

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 44780939.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

[4-(4-methoxyphenoxy)piperidin-1-yl]-[4-(3,4,5-trimethylpyrazol-1-yl)phenyl]methanone

2.1.2 InChI

InChI=1S/C25H29N3O3/c1-17-18(2)26-28(19(17)3)21-7-5-20(6-8-21)25(29)27-15-13-24(14-16-27)31-23-11-9-22(30-4)10-12-23/h5-12,24H,13-16H2,1-4H3

2.1.3 InChIKey

VCZOILAYTRNGKQ-UHFFFAOYSA-N

2.1.4 SMILES

CC1=C(N(N=C1C)C2=CC=C(C=C2)C(=O)N3CCC(CC3)OC4=CC=C(C=C4)OC)C

2.2 Molecular Formula

C25H29N3O3

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
419.5 g/mol
Property Name
XLogP3-AA
Property Value
4.7
Property Name
Hydrogen Bond Donor Count
Property Value
0
Property Name
Hydrogen Bond Acceptor Count
Property Value
4
Property Name
Rotatable Bond Count
Property Value
5
Property Name
Exact Mass
Property Value
419.22089180 g/mol
Property Name
Monoisotopic Mass
Property Value
419.22089180 g/mol
Property Name
Topological Polar Surface Area
Property Value
56.6 A^2
Property Name
Heavy Atom Count
Property Value
31
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
579
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