3381-0957 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine

3381-0957 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine
3381-0957 Screening compound: 1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine alternative view

Chemical Structure Depiction of ChemDiv screening compound 3381-0957
1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine

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

3381-0957

Molecular Formula

C20H21F3N2O2 (C20 H21 F3 N2 O2)

Compound Name

1-[(2H-1,3-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine

IUPAC name

1-[(2H-13-benzodioxol-5-yl)methyl]-4-{[4-(trifluoromethyl)phenyl]methyl}piperazine

SMILES

FC(c1ccc(CN2CCN(Cc(cc3)cc4c3OCO4)CC2)cc1)(F)F

InChI

InChI=1S/C20H21F3N2O2/c21-20(22,23)17-4-1-15(2-5-17)12-24-7-9-25(10-8-24)13-16-3-6-18-19(11-16)27-14-26-18/h1-6,11H,7-10,12-14H2

InChI Key

SXUGLUNPDLVMBV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01306503

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

378.39

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.687

Distribution Coefficient, logD

2.716

Water Solubility, LogSw

-4.10

Polar Surface Area

24.627

Acid Dissociation Constant (pKa)

28.48

Base Dissociation Constant (pKb)

8.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.00

3381-0957 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3381-0957 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3381-0957?
Check Price and Availability of 3381-0957, 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 3381-0957 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3381-0957
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3381-0957
  • 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 3381-0957 available by request