C429-0312 Screening compound: ethyl 4-{[5-{[(1-benzyl-4-piperidyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

C429-0312 Screening compound: ethyl 4-{[5-{[(1-benzyl-4-piperidyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate
C429-0312 Screening compound: ethyl 4-{[5-{[(1-benzyl-4-piperidyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C429-0312
ethyl 4-{[5-{[(1-benzyl-4-piperidyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

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

C429-0312

Molecular Formula

C29H38N4O5 (C29 H38 N4 O5)

Compound Name

ethyl 4-{[5-{[(1-benzyl-4-piperidyl)amino]carbonyl}-2-(hydroxymethyl)benzoyl]amino}tetrahydro-1(2H)-pyridinecarboxylate

IUPAC name

ethyl 4-{5-[(1-benzylpiperidin-4-yl)carbamoyl]-2-(hydroxymethyl)benzamido}piperidine-1-carboxylate

SMILES

CCOC(N(CC1)CCC1NC(c1c(CO)ccc(C(NC2CCN(Cc3ccccc3)CC2)=O)c1)=O)=O

InChI

InChI=1S/C29H38N4O5/c1-2-38-29(37)33-16-12-25(13-17-33)31-28(36)26-18-22(8-9-23(26)20-34)27(35)30-24-10-14-32(15-11-24)19-21-6-4-3-5-7-21/h3-9,18,24-25,34H,2,10-17,19-20H2,1H3,(H,30,35)(H,31,36)

InChI Key

VHUCADWRIQJDHP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14756068

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

522.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.594

Distribution Coefficient, logD

1.149

Water Solubility, LogSw

-3.16

Polar Surface Area

91.951

Acid Dissociation Constant (pKa)

13.37

Base Dissociation Constant (pKb)

8.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

48.28

C429-0312 in Drug Discovery

Included in Screening Libraries

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

Dark Chemical Matter Library (18430 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool

References: we are preparing a list of scientific research reports with C429-0312 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C429-0312?
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What is the minimum amount of C429-0312 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C429-0312
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C429-0312
  • 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 C429-0312 available by request