S995-0722 Screening compound: 1-{4-[4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one

S995-0722 Screening compound: 1-{4-[4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one
S995-0722 Screening compound: 1-{4-[4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S995-0722
1-{4-[4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}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

S995-0722

Molecular Formula

C18H26N2O2 (C18 H26 N2 O2)

Compound Name

1-{4-[4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one

IUPAC name

1-{4-[(3S4S)-4-(phenoxymethyl)pyrrolidin-3-yl]piperidin-1-yl}ethan-1-one

SMILES

CC(N(CC1)CCC1[C@@H]1[C@@H](COc2ccccc2)CNC1)=O

InChI

InChI=1S/C18H26N2O2/c1-14(21)20-9-7-15(8-10-20)18-12-19-11-16(18)13-22-17-5-3-2-4-6-17/h2-6,15-16,18-19H,7-13H2,1H3/t16-,18-/m1/s1

InChI Key

YQMJAPKKBDCMGR-SJLPKXTDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

302.42

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.305

Distribution Coefficient, logD

-0.548

Water Solubility, LogSw

-2.56

Polar Surface Area

36.963

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

10.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

S995-0722 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S995-0722 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S995-0722?
Check Price and Availability of S995-0722, 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 S995-0722 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S995-0722
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S995-0722
  • 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 S995-0722 available by request