1309-2186 Screening compound: N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

1309-2186 Screening compound: N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide
1309-2186 Screening compound: N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 1309-2186
N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

1309-2186

Molecular Formula

C22H23N3O5 (C22 H23 N3 O5)

Compound Name

N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

IUPAC name

N-[(1E)-1-(4-methoxyphenyl)-3-oxo-3-(piperidin-1-yl)prop-1-en-2-yl]-4-nitrobenzamide

SMILES

COc1ccc(/C=C(\C(N2CCCCC2)=O)/NC(c(cc2)ccc2[N+]([O-])=O)=O)cc1

InChI

InChI=1S/C22H23N3O5/c1-30-19-11-5-16(6-12-19)15-20(22(27)24-13-3-2-4-14-24)23-21(26)17-7-9-18(10-8-17)25(28)29/h5-12,15H,2-4,13-14H2,1H3,(H,23,26)

InChI Key

RCJKUVOWZILGOZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00768617

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.44

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.534

Distribution Coefficient, logD

1.833

Water Solubility, LogSw

-3.72

Polar Surface Area

79.737

Acid Dissociation Constant (pKa)

5.71

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.30

1309-2186 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 1309-2186 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 1309-2186 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 1309-2186
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 1309-2186
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 1309-2186 available by request