S830-3579 Screening compound: 4-[(4,4-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile

S830-3579 Screening compound: 4-[(4,4-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile
S830-3579 Screening compound: 4-[(4,4-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-3579
4-[(4,4-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile

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

S830-3579

Molecular Formula

C20H21F2N3O (C20 H21 F2 N3 O)

Compound Name

4-[(4,4-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile

IUPAC name

4-[(44-difluoro-3-{[(pyridin-3-yl)methoxy]methyl}piperidin-1-yl)methyl]benzonitrile

SMILES

N#Cc1ccc(CN(CC2)CC(COCc3cnccc3)C2(F)F)cc1

InChI

InChI=1S/C20H21F2N3O/c21-20(22)7-9-25(12-17-5-3-16(10-23)4-6-17)13-19(20)15-26-14-18-2-1-8-24-11-18/h1-6,8,11,19H,7,9,12-15H2/t19-/m1/s1

InChI Key

OXKLNYHBBNLHBL-LJQANCHMSA-N

MDL Number (MFCD)

MFCD30468354

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.4

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

2.797

Distribution Coefficient, logD

2.515

Water Solubility, LogSw

-2.64

Polar Surface Area

38.641

Acid Dissociation Constant (pKa)

25.09

Base Dissociation Constant (pKb)

7.36

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

40.00

S830-3579 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

CNS Targets (44014 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • Receptor's ligands
Structure:
  • Mimetics
Targets:
  • Nuclear receptors

References: we are preparing a list of scientific research reports with S830-3579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-3579?
Check Price and Availability of S830-3579, 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 S830-3579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-3579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-3579
  • 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 S830-3579 available by request