[email protected]
CAS 210095-66-2 2-[(S)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine, N-acetyl-L-Phenylalanine (1:1) molecular structure lightbox
CAS RN: 210095-66-2

2-[(S)-(4-chlorophenyl)(4-piperidinyloxy)methyl]pyridine, N-acetyl-L-Phenylalanine (1:1)

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250729 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS210095-66-2
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

210095-66-2 / 2-acetamido-3-phenylpropanoic acid;2-[(4-chlorophenyl)-piperidin-4-yloxymethyl]pyridine

Standard CAS: 210095-66-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
210095-66-2
Multi CAS
No
Molecular Formula
C28H32ClN3O4
Molecular Weight
510.000000
Exact Mass
509.208134
SMILES
CC(=O)NC(CC1=CC=CC=C1)C(=O)O.C1CNCCC1OC(C2=CC=C(C=C2)Cl)C3=CC=CC=N3
InChI
InChI=1S/C17H19ClN2O.C11H13NO3/c18-14-6-4-13(5-7-14)17(16-3-1-2-10-20-16)21-15-8-11-19-12-9-15;1-8(13)12-10(11(14)15)7-9-5-3-2-4-6-9/h1-7,10,15,17,19H,8-9,11-12H2;2-6,10H,7H2,1H3,(H,12,13)(H,14,15)
InChIKey
RKTMWCQVKCSVPZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
18
Fraction Csp3
0.32
Rotatable bonds
8
H-bond acceptors
5
H-bond donors
3
Molar refractivity
139.9
TPSA
100.55

LogP / Solubility

WLOGP
4.41
MLOGP
3.92
XLogP3
4.41
Consensus LogP
4.25
Log S (ESOL)
-5.62
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.93
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.6
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us