Y040-6536 Screening compound: 1-(4-benzylpiperidino)-4-[4-(methylsulfonyl)piperazino]-1,4-butanedione

Y040-6536 Screening compound: 1-(4-benzylpiperidino)-4-[4-(methylsulfonyl)piperazino]-1,4-butanedione
Y040-6536 Screening compound: 1-(4-benzylpiperidino)-4-[4-(methylsulfonyl)piperazino]-1,4-butanedione alternative view

Chemical Structure Depiction of ChemDiv screening compound Y040-6536
1-(4-benzylpiperidino)-4-[4-(methylsulfonyl)piperazino]-1,4-butanedione

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

Y040-6536

Molecular Formula

C21H31N3O4S (C21 H31 N3 O4 S)

Compound Name

1-(4-benzylpiperidino)-4-[4-(methylsulfonyl)piperazino]-1,4-butanedione

IUPAC name

1-(4-benzylpiperidin-1-yl)-4-(4-methanesulfonylpiperazin-1-yl)butane-14-dione

SMILES

CS(N(CC1)CCN1C(CCC(N1CCC(Cc2ccccc2)CC1)=O)=O)(=O)=O

InChI

InChI=1S/C21H31N3O4S/c1-29(27,28)24-15-13-23(14-16-24)21(26)8-7-20(25)22-11-9-19(10-12-22)17-18-5-3-2-4-6-18/h2-6,19H,7-17H2,1H3

InChI Key

DCZIAAIMDSHORB-UHFFFAOYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.253

Distribution Coefficient, logD

1.253

Water Solubility, LogSw

-2.08

Polar Surface Area

63.763

Acid Dissociation Constant (pKa)

24.02

Base Dissociation Constant (pKb)

-0.38

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

61.90

Y040-6536 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 Y040-6536 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y040-6536?
Check Price and Availability of Y040-6536, 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 Y040-6536 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y040-6536
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y040-6536
  • 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 Y040-6536 available by request