4092-0401 Screening compound: 3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one

4092-0401 Screening compound: 3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one
4092-0401 Screening compound: 3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4092-0401
3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one

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

4092-0401

Molecular Formula

C22H28N2O2 (C22 H28 N2 O2)

Compound Name

3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one

IUPAC name

3-methyl-1-{4-[(3-phenoxyphenyl)methyl]piperazin-1-yl}butan-1-one

SMILES

CC(C)CC(N1CCN(Cc2cc(Oc3ccccc3)ccc2)CC1)=O

InChI

InChI=1S/C22H28N2O2/c1-18(2)15-22(25)24-13-11-23(12-14-24)17-19-7-6-10-21(16-19)26-20-8-4-3-5-9-20/h3-10,16,18H,11-15,17H2,1-2H3

InChI Key

RMRBOEMPBQDORV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02213149

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

352.48

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.057

Distribution Coefficient, logD

3.956

Water Solubility, LogSw

-4.19

Polar Surface Area

26.919

Acid Dissociation Constant (pKa)

24.81

Base Dissociation Constant (pKb)

6.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.90

4092-0401 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

Anti-HIV1 Library (19540 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with 4092-0401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4092-0401?
Check Price and Availability of 4092-0401, 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 4092-0401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4092-0401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4092-0401
  • 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 4092-0401 available by request