K672-0170 Screening compound: 4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine

K672-0170 Screening compound: 4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine
K672-0170 Screening compound: 4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine alternative view

Chemical Structure Depiction of ChemDiv screening compound K672-0170
4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine

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

K672-0170

Molecular Formula

C21H24N2O3S (C21 H24 N2 O3 S)

Compound Name

4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine

IUPAC name

4-methyl-1-(4-{[(4-methylphenyl)methyl]sulfanyl}-3-nitrobenzoyl)piperidine

SMILES

CC(CC1)CCN1C(c(cc1)cc([N+]([O-])=O)c1SCc1ccc(C)cc1)=O

InChI

InChI=1S/C21H24N2O3S/c1-15-3-5-17(6-4-15)14-27-20-8-7-18(13-19(20)23(25)26)21(24)22-11-9-16(2)10-12-22/h3-8,13,16H,9-12,14H2,1-2H3

InChI Key

RJLJGDRYKCUMGN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02936142

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

384.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.515

Distribution Coefficient, logD

4.515

Water Solubility, LogSw

-4.35

Polar Surface Area

49.696

Acid Dissociation Constant (pKa)

26.31

Base Dissociation Constant (pKb)

-3.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

K672-0170 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with K672-0170 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K672-0170?
Check Price and Availability of K672-0170, 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 K672-0170 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K672-0170
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K672-0170
  • 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 K672-0170 available by request