S831-0496 Screening compound: 2-{(3S,4S)-4-[(4-pyridyloxy)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}pyridine

S831-0496 Screening compound: 2-{(3S,4S)-4-[(4-pyridyloxy)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}pyridine
S831-0496 Screening compound: 2-{(3S,4S)-4-[(4-pyridyloxy)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-0496
2-{(3S,4S)-4-[(4-pyridyloxy)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}pyridine

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

S831-0496

Molecular Formula

C20H25N3O2 (C20 H25 N3 O2)

Compound Name

2-{(3S,4S)-4-[(4-pyridyloxy)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}pyridine

IUPAC name

2-[(3S4S)-1-(oxan-4-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-3-yl]pyridine

SMILES

C([C@@H](CN(C1)C2CCOCC2)[C@H]1c1ncccc1)Oc1ccncc1

InChI

InChI=1S/C20H25N3O2/c1-2-8-22-20(3-1)19-14-23(17-6-11-24-12-7-17)13-16(19)15-25-18-4-9-21-10-5-18/h1-5,8-10,16-17,19H,6-7,11-15H2/t16-,19+/m0/s1

InChI Key

JHPXRQUJODSEGI-QFBILLFUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

339.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.554

Distribution Coefficient, logD

-1.017

Water Solubility, LogSw

-1.78

Polar Surface Area

37.097

Acid Dissociation Constant (pKa)

23.57

Base Dissociation Constant (pKb)

9.97

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S831-0496 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)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S831-0496 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-0496?
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What is the minimum amount of S831-0496 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-0496
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-0496
  • 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 S831-0496 available by request