S617-0345 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one

S617-0345 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one
S617-0345 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S617-0345
1-[3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one

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

S617-0345

Molecular Formula

C16H23FN2O3 (C16 H23 FN2 O3)

Compound Name

1-[3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one

IUPAC name

1-[(3S4S)-3-(dimethylamino)-4-(hydroxymethyl)piperidin-1-yl]-2-(4-fluorophenoxy)ethan-1-one

SMILES

CN(C)[C@@H](C1)[C@H](CO)CCN1C(COc(cc1)ccc1F)=O

InChI

InChI=1S/C16H23FN2O3/c1-18(2)15-9-19(8-7-12(15)10-20)16(21)11-22-14-5-3-13(17)4-6-14/h3-6,12,15,20H,7-11H2,1-2H3/t12-,15+/m1/s1

InChI Key

IGNWEIHBTSSUFS-DOMZBBRYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

310.37

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.571

Distribution Coefficient, logD

-1.163

Water Solubility, LogSw

-1.28

Polar Surface Area

42.818

Acid Dissociation Constant (pKa)

15.98

Base Dissociation Constant (pKb)

9.13

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

56.25

S617-0345 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S617-0345 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S617-0345?
Check Price and Availability of S617-0345, 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 S617-0345 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S617-0345
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S617-0345
  • 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 S617-0345 available by request