K781-1919 Screening compound: (4-benzylpiperidino){4-[(3-fluorobenzyl)sulfonyl]-3-nitrophenyl}methanone

K781-1919 Screening compound: (4-benzylpiperidino){4-[(3-fluorobenzyl)sulfonyl]-3-nitrophenyl}methanone
K781-1919 Screening compound: (4-benzylpiperidino){4-[(3-fluorobenzyl)sulfonyl]-3-nitrophenyl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound K781-1919
(4-benzylpiperidino){4-[(3-fluorobenzyl)sulfonyl]-3-nitrophenyl}methanone

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

K781-1919

Molecular Formula

C26H25FN2O5S (C26 H25 FN2 O5 S)

Compound Name

(4-benzylpiperidino){4-[(3-fluorobenzyl)sulfonyl]-3-nitrophenyl}methanone

IUPAC name

4-benzyl-1-{4-[(3-fluorophenyl)methanesulfonyl]-3-nitrobenzoyl}piperidine

SMILES

[O-][N+](c(cc(cc1)C(N2CCC(Cc3ccccc3)CC2)=O)c1S(Cc1cc(F)ccc1)(=O)=O)=O

InChI

InChI=1S/C26H25FN2O5S/c27-23-8-4-7-21(16-23)18-35(33,34)25-10-9-22(17-24(25)29(31)32)26(30)28-13-11-20(12-14-28)15-19-5-2-1-3-6-19/h1-10,16-17,20H,11-15,18H2

InChI Key

CYWWZILHHIIGCA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936737

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.158

Distribution Coefficient, logD

5.158

Water Solubility, LogSw

-5.68

Polar Surface Area

78.461

Acid Dissociation Constant (pKa)

19.32

Base Dissociation Constant (pKb)

-3.70

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

26.92

K781-1919 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K781-1919 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K781-1919?
Check Price and Availability of K781-1919, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of K781-1919 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K781-1919
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K781-1919
  • 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 K781-1919 available by request