8016-0946 Screening compound: 3-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-1,1-dimethyl-2-propynyl benzoate

8016-0946 Screening compound: 3-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-1,1-dimethyl-2-propynyl benzoate
8016-0946 Screening compound: 3-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-1,1-dimethyl-2-propynyl benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-0946
3-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-1,1-dimethyl-2-propynyl benzoate

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

8016-0946

Molecular Formula

C20H27NO3 (C20 H27 NO3)

Compound Name

3-(4-hydroxy-1,2,5-trimethyl-4-piperidyl)-1,1-dimethyl-2-propynyl benzoate

IUPAC name

4-(4-hydroxy-125-trimethylpiperidin-4-yl)-2-methylbut-3-yn-2-yl benzoate

SMILES

CC(CN(C)C(C)C1)C1(C#CC(C)(C)OC(c1ccccc1)=O)O

InChI

InChI=1S/C20H27NO3/c1-15-14-21(5)16(2)13-20(15,23)12-11-19(3,4)24-18(22)17-9-7-6-8-10-17/h6-10,15-16,23H,13-14H2,1-5H3

InChI Key

VUEVYIBTFKAOPT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05260196

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.172

Distribution Coefficient, logD

1.358

Water Solubility, LogSw

-3.12

Polar Surface Area

38.283

Acid Dissociation Constant (pKa)

16.28

Base Dissociation Constant (pKb)

9.21

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

55.00

8016-0946 in Drug Discovery

Included in Screening Libraries

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

?ysteine Targeted Covalent Library (39471 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8016-0946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-0946?
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What is the minimum amount of 8016-0946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-0946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-0946
  • 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 8016-0946 available by request