4119-0089 Screening compound: piperidino(10-piperidino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone

4119-0089 Screening compound: piperidino(10-piperidino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone
4119-0089 Screening compound: piperidino(10-piperidino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound 4119-0089
piperidino(10-piperidino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone

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

4119-0089

Molecular Formula

C25H31N3O (C25 H31 N3 O)

Compound Name

piperidino(10-piperidino-10,11-dihydro-5H-dibenzo[b,f]azepin-5-yl)methanone

IUPAC name

9-(piperidin-1-yl)-2-(piperidine-1-carbonyl)-2-azatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaene

SMILES

O=C(N1CCCCC1)N(c1c(CC2N3CCCCC3)cccc1)c1c2cccc1

InChI

InChI=1S/C25H31N3O/c29-25(27-17-9-2-10-18-27)28-22-13-5-3-11-20(22)19-24(26-15-7-1-8-16-26)21-12-4-6-14-23(21)28/h3-6,11-14,24H,1-2,7-10,15-19H2/t24-/m1/s1

InChI Key

SBFGDCIELZYFGP-XMMPIXPASA-N

MDL Number (MFCD)

MFCD01246285

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.54

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.836

Distribution Coefficient, logD

3.031

Water Solubility, LogSw

-4.70

Polar Surface Area

18.565

Acid Dissociation Constant (pKa)

24.67

Base Dissociation Constant (pKb)

9.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

48.00

4119-0089 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 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 4119-0089 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4119-0089?
Check Price and Availability of 4119-0089, 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 4119-0089 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4119-0089
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4119-0089
  • 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 4119-0089 available by request