5980-0077 Screening compound: 1-{1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane

5980-0077 Screening compound: 1-{1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane
5980-0077 Screening compound: 1-{1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound 5980-0077
1-{1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane

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

5980-0077

Molecular Formula

C21H32N2O3 (C21 H32 N2 O3)

Compound Name

1-{1-[(2,3-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane

IUPAC name

1-{1-[(23-dimethoxyphenyl)methyl]piperidine-3-carbonyl}azepane

SMILES

COc1cccc(CN(CCC2)CC2C(N2CCCCCC2)=O)c1OC

InChI

InChI=1S/C21H32N2O3/c1-25-19-11-7-9-17(20(19)26-2)15-22-12-8-10-18(16-22)21(24)23-13-5-3-4-6-14-23/h7,9,11,18H,3-6,8,10,12-16H2,1-2H3/t18-/m0/s1

InChI Key

WYIHWULPTDPCBO-SFHVURJKSA-N

MDL Number (MFCD)

MFCD03615739

Chemical and Physical Properties

Saltdata

HOOCCOOH

Molecular Weight

360.5

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.064

Distribution Coefficient, logD

0.915

Water Solubility, LogSw

-3.00

Polar Surface Area

36.231

Acid Dissociation Constant (pKa)

22.70

Base Dissociation Constant (pKb)

9.55

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

66.70

5980-0077 in Drug Discovery

Included in Screening Libraries

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with 5980-0077 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5980-0077?
Check Price and Availability of 5980-0077, 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 5980-0077 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5980-0077
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5980-0077
  • 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 5980-0077 available by request