4095-0069 Screening compound: 1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

4095-0069 Screening compound: 1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium
4095-0069 Screening compound: 1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium alternative view

Chemical Structure Depiction of ChemDiv screening compound 4095-0069
1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

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

4095-0069

Molecular Formula

C25H30NO (C25 H30 NO)

Compound Name

1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

IUPAC name

1-[4-(diphenylmethoxy)but-2-yn-1-yl]-1-(prop-2-en-1-yl)piperidin-1-ium

SMILES

C=CC[N+]1(CC#CCOC(c2ccccc2)c2ccccc2)CCCCC1

InChI

InChI=1S/C25H30NO/c1-2-18-26(19-10-5-11-20-26)21-12-13-22-27-25(23-14-6-3-7-15-23)24-16-8-4-9-17-24/h2-4,6-9,14-17,25H,1,5,10-11,18-22H2/q+1

InChI Key

ZDJDHLLYIXEUAR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02932288

Chemical and Physical Properties

Saltdata

Br-

Molecular Weight

360.52

Hydrogen Bond Acceptors Count

1.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

2

Partition Coefficient, logP

5.324

Distribution Coefficient, logD

5.324

Water Solubility, LogSw

-5.55

Polar Surface Area

8.018

Acid Dissociation Constant (pKa)

22.43

Base Dissociation Constant (pKb)

0.00

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

4095-0069 in Drug Discovery

Included in Screening Libraries

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

Regenerative Medicine Focused Library (23016 compounds)

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Digestive system
  • Hemic and lymphatic
  • Cardiovascular
  • Skin
  • wounds
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with 4095-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4095-0069?
Check Price and Availability of 4095-0069, 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 4095-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4095-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4095-0069
  • 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 4095-0069 available by request