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CID 42522361

PubChem CID
42522361
Structure
CID 42522361_small.png
Molecular Formula
Status
Non-live
Molecular Weight
315.4 g/mol
Dates
  • Create:
    2009-05-30

1 Structures

1.1 2D Structure

Chemical Structure Depiction
CID 42522361.png

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

N-cyclopropyl-3-[(3S)-1-(2-pyridin-2-ylacetyl)piperidin-3-yl]propanamide

2.1.2 InChI

InChI=1S/C18H25N3O2/c22-17(20-15-7-8-15)9-6-14-4-3-11-21(13-14)18(23)12-16-5-1-2-10-19-16/h1-2,5,10,14-15H,3-4,6-9,11-13H2,(H,20,22)/t14-/m0/s1

2.1.3 InChIKey

IGXAOUFDBOVGCI-AWEZNQCLSA-N

2.1.4 SMILES

C1C[C@H](CN(C1)C(=O)CC2=CC=CC=N2)CCC(=O)NC3CC3

2.2 Molecular Formula

C18H25N3O2

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
315.4 g/mol
Property Name
XLogP3-AA
Property Value
1.2
Property Name
Hydrogen Bond Donor Count
Property Value
1
Property Name
Hydrogen Bond Acceptor Count
Property Value
3
Property Name
Rotatable Bond Count
Property Value
6
Property Name
Exact Mass
Property Value
315.19467705 g/mol
Property Name
Monoisotopic Mass
Property Value
315.19467705 g/mol
Property Name
Topological Polar Surface Area
Property Value
62.3 A^2
Property Name
Heavy Atom Count
Property Value
23
Property Name
Formal Charge
Property Value
0
Property Name
Complexity
Property Value
422
Property Name
Isotope Atom Count
Property Value
0
Property Name
Defined Atom Stereocenter Count
Property Value
1
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