S830-0948 Screening compound: 4-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}benzonitrile

S830-0948 Screening compound: 4-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}benzonitrile
S830-0948 Screening compound: 4-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound S830-0948
4-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}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

S830-0948

Molecular Formula

C18H20F2N2O2 (C18 H20 F2 N2 O2)

Compound Name

4-{3-[(cyclopropylmethoxy)methyl]-4,4-difluoropiperidine-1-carbonyl}benzonitrile

IUPAC name

4-{3-[(cyclopropylmethoxy)methyl]-44-difluoropiperidine-1-carbonyl}benzonitrile

SMILES

N#Cc(cc1)ccc1C(N(CC1)CC(COCC2CC2)C1(F)F)=O

InChI

InChI=1S/C18H20F2N2O2/c19-18(20)7-8-22(10-16(18)12-24-11-14-1-2-14)17(23)15-5-3-13(9-21)4-6-15/h3-6,14,16H,1-2,7-8,10-12H2/t16-/m1/s1

InChI Key

KKSTYJBOVDMXCH-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD30468263

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

334.37

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

2.652

Distribution Coefficient, logD

2.652

Water Solubility, LogSw

-2.73

Polar Surface Area

42.562

Acid Dissociation Constant (pKa)

25.53

Base Dissociation Constant (pKb)

-2.91

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

55.56

S830-0948 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S830-0948 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S830-0948?
Check Price and Availability of S830-0948, 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 S830-0948 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S830-0948
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S830-0948
  • 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 S830-0948 available by request